4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)

C127H249N29O48S14 — CID 162194640

IUPAC4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)
SMILESCCC(C)(C)N1CCS(=O)(=O)CC(NC)C1=O.CCN1CCS(=O)(=O)CC(NC)C1=O.CNC1CS(=O)(=O)CCN(C(C)(C)C)C1=O.CNC1CS(=O)(=O)CCN(C(C)C)C1=O.CNC1CS(=O)(=O)CCN(C)C1=O.CNC1CS(=O)(=O)CCN(C2CC2)C1=O.CNC1CS(=O)(=O)CCN(CC(=O)OC)C1=O.CNC1CS(=O)(=O)CCN(CC(=O)OC)C1=O.CNC1CS(=O)(=O)CCN(CC(C)(C)C)C1=O.CNC1CS(=O)(=O)CCN(CC(C)C)C1=O.CNC1CS(=O)(=O)CCN(CC(C)O)C1=O.CNC1CS(=O)(=O)CCN(CCN(C)C)C1=O.CNC1CS(=O)(=O)CCN(CCOC)C1=O.CNC1CS(=O)(=O)CCNC1=O
InChIInChI=1S/2C11H22N2O3S.C10H21N3O3S.2C10H20N2O3S.2C9H16N2O5S.2C9H18N2O4S.C9H16N2O3S.C9H18N2O3S.C8H16N2O3S.C7H14N2O3S.C6H12N2O3S/c1-11(2,3)8-13-5-6-17(15,16)7-9(12-4)10(13)14;1-5-11(2,3)13-6-7-17(15,16)8-9(12-4)10(13)14;1-11-9-8-17(15,16)7-6-13(10(9)14)5-4-12(2)3;1-10(2,3)12-5-6-16(14,15)7-8(11-4)9(12)13;1-8(2)6-12-4-5-16(14,15)7-9(11-3)10(12)13;2*1-10-7-6-17(14,15)4-3-11(9(7)13)5-8(12)16-2;1-10-8-7-16(13,14)6-4-11(9(8)12)3-5-15-2;1-7(12)5-11-3-4-16(14,15)6-8(10-2)9(11)13;1-10-8-6-15(13,14)5-4-11(9(8)12)7-2-3-7;1-7(2)11-4-5-15(13,14)6-8(10-3)9(11)12;1-3-10-4-5-14(12,13)6-7(9-2)8(10)11;1-8-6-5-13(11,12)4-3-9(2)7(6)10;1-7-5-4-12(10,11)3-2-8-6(5)9/h2*9,12H,5-8H2,1-4H3;9,11H,4-8H2,1-3H3;8,11H,5-7H2,1-4H3;8-9,11H,4-7H2,1-3H3;2*7,10H,3-6H2,1-2H3;8,10H,3-7H2,1-2H3;7-8,10,12H,3-6H2,1-2H3;7-8,10H,2-6H2,1H3;7-8,10H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3;6,8H,3-5H2,1-2H3;5,7H,2-4H2,1H3,(H,8,9)
InChIKeyZQTXIEZCRVEURT-UHFFFAOYSA-N
MW3399.48 g/mol
LogP-16.23
Rot. Bonds34

About 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)

4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate) (PubChem CID 162194640) has the molecular formula C127H249N29O48S14 and a molecular weight of 3399.48 g/mol. Its IUPAC name is 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate).

Molecular Properties

Compound Name4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)
PubChem CID162194640
Molecular FormulaC127H249N29O48S14
Molecular Weight3399.48 g/mol
Exact Mass3396.40
IUPAC Name4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)
SMILESCCC(C)(C)N1CCS(=O)(=O)CC(NC)C1=O.CCN1CCS(=O)(=O)CC(NC)C1=O.CNC1CS(=O)(=O)CCN(C(C)(C)C)C1=O.CNC1CS(=O)(=O)CCN(C(C)C)C1=O.CNC1CS(=O)(=O)CCN(C)C1=O.CNC1CS(=O)(=O)CCN(C2CC2)C1=O.CNC1CS(=O)(=O)CCN(CC(=O)OC)C1=O.CNC1CS(=O)(=O)CCN(CC(=O)OC)C1=O.CNC1CS(=O)(=O)CCN(CC(C)(C)C)C1=O.CNC1CS(=O)(=O)CCN(CC(C)C)C1=O.CNC1CS(=O)(=O)CCN(CC(C)O)C1=O.CNC1CS(=O)(=O)CCN(CCN(C)C)C1=O.CNC1CS(=O)(=O)CCN(CCOC)C1=O.CNC1CS(=O)(=O)CCNC1=O
InChIInChI=1S/2C11H22N2O3S.C10H21N3O3S.2C10H20N2O3S.2C9H16N2O5S.2C9H18N2O4S.C9H16N2O3S.C9H18N2O3S.C8H16N2O3S.C7H14N2O3S.C6H12N2O3S/c1-11(2,3)8-13-5-6-17(15,16)7-9(12-4)10(13)14;1-5-11(2,3)13-6-7-17(15,16)8-9(12-4)10(13)14;1-11-9-8-17(15,16)7-6-13(10(9)14)5-4-12(2)3;1-10(2,3)12-5-6-16(14,15)7-8(11-4)9(12)13;1-8(2)6-12-4-5-16(14,15)7-9(11-3)10(12)13;2*1-10-7-6-17(14,15)4-3-11(9(7)13)5-8(12)16-2;1-10-8-7-16(13,14)6-4-11(9(8)12)3-5-15-2;1-7(12)5-11-3-4-16(14,15)6-8(10-2)9(11)13;1-10-8-6-15(13,14)5-4-11(9(8)12)7-2-3-7;1-7(2)11-4-5-15(13,14)6-8(10-3)9(11)12;1-3-10-4-5-14(12,13)6-7(9-2)8(10)11;1-8-6-5-13(11,12)4-3-9(2)7(6)10;1-7-5-4-12(10,11)3-2-8-6(5)9/h2*9,12H,5-8H2,1-4H3;9,11H,4-8H2,1-3H3;8,11H,5-7H2,1-4H3;8-9,11H,4-7H2,1-3H3;2*7,10H,3-6H2,1-2H3;8,10H,3-7H2,1-2H3;7-8,10,12H,3-6H2,1-2H3;7-8,10H,2-6H2,1H3;7-8,10H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3;6,8H,3-5H2,1-2H3;5,7H,2-4H2,1H3,(H,8,9)
InChIKeyZQTXIEZCRVEURT-UHFFFAOYSA-N
XLogP-16.23
TPSA1024.81 Ų
H-Bond Donors16
H-Bond Acceptors63
Rotatable Bonds34
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003399.48
LogP ≤ 5-16.23
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1063

Analyze 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)?
The IUPAC name of 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate) (CID 162194640) is 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate).
What is the SMILES notation for 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)?
The canonical SMILES for 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate) is CCC(C)(C)N1CCS(=O)(=O)CC(NC)C1=O.CCN1CCS(=O)(=O)CC(NC)C1=O.CNC1CS(=O)(=O)CCN(C(C)(C)C)C1=O.CNC1CS(=O)(=O)CCN(C(C)C)C1=O.CNC1CS(=O)(=O)CCN(C)C1=O.CNC1CS(=O)(=O)CCN(C2CC2)C1=O.CNC1CS(=O)(=O)CCN(CC(=O)OC)C1=O.CNC1CS(=O)(=O)CCN(CC(=O)OC)C1=O.CNC1CS(=O)(=O)CCN(CC(C)(C)C)C1=O.CNC1CS(=O)(=O)CCN(CC(C)C)C1=O.CNC1CS(=O)(=O)CCN(CC(C)O)C1=O.CNC1CS(=O)(=O)CCN(CCN(C)C)C1=O.CNC1CS(=O)(=O)CCN(CCOC)C1=O.CNC1CS(=O)(=O)CCNC1=O.
What is the InChIKey of 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)?
The InChIKey is ZQTXIEZCRVEURT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22N2O3S.C10H21N3O3S.2C10H20N2O3S.2C9H16N2O5S.2C9H18N2O4S.C9H16N2O3S.C9H18N2O3S.C8H16N2O3S.C7H14N2O3S.C6H12N2O3S/c1-11(2,3)8-13-5-6-17(15,16)7-9(12-4)10(13)14;1-5-11(2,3)13-6-7-17(15,16)8-9(12-4)10(13)14;1-11-9-8-17(15,16)7-6-13(10(9)14)5-4-12(2)3;1-10(2,3)12-5-6-16(14,15)7-8(11-4)9(12)13;1-8(2)6-12-4-5-16(14,15)7-9(11-3)10(12)13;2*1-10-7-6-17(14,15)4-3-11(9(7)13)5-8(12)16-2;1-10-8-7-16(13,14)6-4-11(9(8)12)3-5-15-2;1-7(12)5-11-3-4-16(14,15)6-8(10-2)9(11)13;1-10-8-6-15(13,14)5-4-11(9(8)12)7-2-3-7;1-7(2)11-4-5-15(13,14)6-8(10-3)9(11)12;1-3-10-4-5-14(12,13)6-7(9-2)8(10)11;1-8-6-5-13(11,12)4-3-9(2)7(6)10;1-7-5-4-12(10,11)3-2-8-6(5)9/h2*9,12H,5-8H2,1-4H3;9,11H,4-8H2,1-3H3;8,11H,5-7H2,1-4H3;8-9,11H,4-7H2,1-3H3;2*7,10H,3-6H2,1-2H3;8,10H,3-7H2,1-2H3;7-8,10,12H,3-6H2,1-2H3;7-8,10H,2-6H2,1H3;7-8,10H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3;6,8H,3-5H2,1-2H3;5,7H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate)?
4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate) has a molecular weight of 3399.48 g/mol, XLogP of -16.23, 34 rotatable bonds, 16 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-cyclopropyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-[2-(dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2,2-dimethylpropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-ethyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-hydroxypropyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;4-(2-methoxyethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-5-one;6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylbutan-2-yl)-1,1-dioxo-1,4-thiazepan-5-one;6-(methylamino)-4-(2-methylpropyl)-1,1-dioxo-1,4-thiazepan-5-one;4-methyl-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one;bis(methyl 2-[6-(methylamino)-1,1,5-trioxo-1,4-thiazepan-4-yl]acetate) is sourced from PubChem (CID 162194640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).