N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C86H112N10O12S5 — CID 160863847

IUPACN-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCSCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(=O)NCCO.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC1=NCCO1.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCO
InChIInChI=1S/C24H33N3O4S.C24H31N3O3S.C19H24N2O3S.C19H24N2O2S2/c1-18-12-13-20-22(17-18)32(30,31)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23(29)25-15-16-28;1-18-12-13-20-22(17-18)31(28,29)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23-25-15-16-30-23;1-14-9-10-16-18(13-14)25(23,24)21(2)17-8-4-3-7-15(17)19(16)20-11-5-6-12-22;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h6-7,9-10,12-13,17,24,26,28H,3-5,8,11,14-16H2,1-2H3,(H,25,29);6-7,9-10,12-13,17,24,26H,3-5,8,11,14-16H2,1-2H3;3-4,7-10,13,19-20,22H,5-6,11-12H2,1-2H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeySKVOZROSPFEYSZ-UHFFFAOYSA-N
MW1638.23 g/mol
LogP13.21
Rot. Bonds28

About N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 160863847) has the molecular formula C86H112N10O12S5 and a molecular weight of 1638.23 g/mol. Its IUPAC name is N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound NameN-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID160863847
Molecular FormulaC86H112N10O12S5
Molecular Weight1638.23 g/mol
Exact Mass1636.71
IUPAC NameN-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCSCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(=O)NCCO.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC1=NCCO1.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCO
InChIInChI=1S/C24H33N3O4S.C24H31N3O3S.C19H24N2O3S.C19H24N2O2S2/c1-18-12-13-20-22(17-18)32(30,31)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23(29)25-15-16-28;1-18-12-13-20-22(17-18)31(28,29)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23-25-15-16-30-23;1-14-9-10-16-18(13-14)25(23,24)21(2)17-8-4-3-7-15(17)19(16)20-11-5-6-12-22;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h6-7,9-10,12-13,17,24,26,28H,3-5,8,11,14-16H2,1-2H3,(H,25,29);6-7,9-10,12-13,17,24,26H,3-5,8,11,14-16H2,1-2H3;3-4,7-10,13,19-20,22H,5-6,11-12H2,1-2H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeySKVOZROSPFEYSZ-UHFFFAOYSA-N
XLogP13.21
TPSA288.79 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001638.23
LogP ≤ 513.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 160863847) is N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CSCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(=O)NCCO.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC1=NCCO1.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCO.
What is the InChIKey of N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is SKVOZROSPFEYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S.C24H31N3O3S.C19H24N2O3S.C19H24N2O2S2/c1-18-12-13-20-22(17-18)32(30,31)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23(29)25-15-16-28;1-18-12-13-20-22(17-18)31(28,29)27(2)21-10-7-6-9-19(21)24(20)26-14-8-4-3-5-11-23-25-15-16-30-23;1-14-9-10-16-18(13-14)25(23,24)21(2)17-8-4-3-7-15(17)19(16)20-11-5-6-12-22;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h6-7,9-10,12-13,17,24,26,28H,3-5,8,11,14-16H2,1-2H3,(H,25,29);6-7,9-10,12-13,17,24,26H,3-5,8,11,14-16H2,1-2H3;3-4,7-10,13,19-20,22H,5-6,11-12H2,1-2H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3.
What are the key properties of N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 1638.23 g/mol, XLogP of 13.21, 28 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,5-dihydro-1,3-oxazol-2-yl)hexyl]-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 160863847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).