10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate

C50H83ClN6O10S2 — CID 159432559

IUPAC10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate
SMILESCCCC[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCC(=O)O)sc2C1.CCCN(C)[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCC(=O)OC)sc2C1.CCl.COC(=O)CCCCN
InChIInChI=1S/C22H35N3O4S.C21H32N2O4S.C6H13NO2.CH3Cl/c1-4-14-25(2)16-10-12-18-19(15-16)30-22(23-18)24-20(27)13-11-17(26)8-6-5-7-9-21(28)29-3;1-2-3-7-15-10-12-17-18(14-15)28-21(22-17)23-19(25)13-11-16(24)8-5-4-6-9-20(26)27;1-9-6(8)4-2-3-5-7;1-2/h16H,4-15H2,1-3H3,(H,23,24,27);15H,2-14H2,1H3,(H,26,27)(H,22,23,25);2-5,7H2,1H3;1H3/t16-;15-;;/m00../s1
InChIKeyLREAWJPSINXGSI-RCDFIFHRSA-N
MW1027.83 g/mol
LogP9.66
Rot. Bonds30

About 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate

10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate (PubChem CID 159432559) has the molecular formula C50H83ClN6O10S2 and a molecular weight of 1027.83 g/mol. Its IUPAC name is 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate.

Molecular Properties

Compound Name10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate
PubChem CID159432559
Molecular FormulaC50H83ClN6O10S2
Molecular Weight1027.83 g/mol
Exact Mass1026.53
IUPAC Name10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate
SMILESCCCC[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCC(=O)O)sc2C1.CCCN(C)[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCC(=O)OC)sc2C1.CCl.COC(=O)CCCCN
InChIInChI=1S/C22H35N3O4S.C21H32N2O4S.C6H13NO2.CH3Cl/c1-4-14-25(2)16-10-12-18-19(15-16)30-22(23-18)24-20(27)13-11-17(26)8-6-5-7-9-21(28)29-3;1-2-3-7-15-10-12-17-18(14-15)28-21(22-17)23-19(25)13-11-16(24)8-5-4-6-9-20(26)27;1-9-6(8)4-2-3-5-7;1-2/h16H,4-15H2,1-3H3,(H,23,24,27);15H,2-14H2,1H3,(H,26,27)(H,22,23,25);2-5,7H2,1H3;1H3/t16-;15-;;/m00../s1
InChIKeyLREAWJPSINXGSI-RCDFIFHRSA-N
XLogP9.66
TPSA237.28 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.83
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate with MolForge

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Related Compounds

N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine
CID 159360435
N-[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide
CID 160641227
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
2-[methyl(methylsulfonyl)amino]-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 60610311
tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
CID 169436976
tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
CID 123472109
(3S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]morpholine-3-carboxamide
CID 99699028
2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 52817496
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-[[(6R)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]icosa-5,8,11,14,17-pentaenamide
CID 160819443
N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 94666300

Frequently Asked Questions

What is the IUPAC name of 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate?
The IUPAC name of 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate (CID 159432559) is 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate.
What is the SMILES notation for 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate?
The canonical SMILES for 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate is CCCC[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCC(=O)O)sc2C1.CCCN(C)[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCC(=O)OC)sc2C1.CCl.COC(=O)CCCCN.
What is the InChIKey of 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate?
The InChIKey is LREAWJPSINXGSI-RCDFIFHRSA-N. The full InChI is InChI=1S/C22H35N3O4S.C21H32N2O4S.C6H13NO2.CH3Cl/c1-4-14-25(2)16-10-12-18-19(15-16)30-22(23-18)24-20(27)13-11-17(26)8-6-5-7-9-21(28)29-3;1-2-3-7-15-10-12-17-18(14-15)28-21(22-17)23-19(25)13-11-16(24)8-5-4-6-9-20(26)27;1-9-6(8)4-2-3-5-7;1-2/h16H,4-15H2,1-3H3,(H,23,24,27);15H,2-14H2,1H3,(H,26,27)(H,22,23,25);2-5,7H2,1H3;1H3/t16-;15-;;/m00../s1.
What are the key properties of 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate?
10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate has a molecular weight of 1027.83 g/mol, XLogP of 9.66, 30 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoic acid;chloromethane;methyl 5-aminopentanoate;methyl 10-[[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-7,10-dioxodecanoate is sourced from PubChem (CID 159432559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).