N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine

C29H53N3O2S2 — CID 159360435

IUPACN-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine
SMILESCCCCCCCN.CCCC[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCCCS)sc2C1
InChIInChI=1S/C22H36N2O2S2.C7H17N/c1-2-3-9-17-11-13-19-20(16-17)28-22(23-19)24-21(26)14-12-18(25)10-7-5-4-6-8-15-27;1-2-3-4-5-6-7-8/h17,27H,2-16H2,1H3,(H,23,24,26);2-8H2,1H3/t17-;/m0./s1
InChIKeyLILVINONUAUUFE-LMOVPXPDSA-N
MW539.90 g/mol
LogP7.91
Rot. Bonds19

About N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine

N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine (PubChem CID 159360435) has the molecular formula C29H53N3O2S2 and a molecular weight of 539.90 g/mol. Its IUPAC name is N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine.

Molecular Properties

Compound NameN-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine
PubChem CID159360435
Molecular FormulaC29H53N3O2S2
Molecular Weight539.90 g/mol
Exact Mass539.36
IUPAC NameN-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine
SMILESCCCCCCCN.CCCC[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCCCS)sc2C1
InChIInChI=1S/C22H36N2O2S2.C7H17N/c1-2-3-9-17-11-13-19-20(16-17)28-22(23-19)24-21(26)14-12-18(25)10-7-5-4-6-8-15-27;1-2-3-4-5-6-7-8/h17,27H,2-16H2,1H3,(H,23,24,26);2-8H2,1H3/t17-;/m0./s1
InChIKeyLILVINONUAUUFE-LMOVPXPDSA-N
XLogP7.91
TPSA85.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
2-[methyl(methylsulfonyl)amino]-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 60610311
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 94666300
N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
(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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
N-methyl-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62941430
N-[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide
CID 160641227
2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 52817496
(3S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]morpholine-3-carboxamide
CID 99699028

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine?
The IUPAC name of N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine (CID 159360435) is N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine.
What is the SMILES notation for N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine?
The canonical SMILES for N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine is CCCCCCCN.CCCC[C@H]1CCc2nc(NC(=O)CCC(=O)CCCCCCCS)sc2C1.
What is the InChIKey of N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine?
The InChIKey is LILVINONUAUUFE-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H36N2O2S2.C7H17N/c1-2-3-9-17-11-13-19-20(16-17)28-22(23-19)24-21(26)14-12-18(25)10-7-5-4-6-8-15-27;1-2-3-4-5-6-7-8/h17,27H,2-16H2,1H3,(H,23,24,26);2-8H2,1H3/t17-;/m0./s1.
What are the key properties of N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine?
N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine has a molecular weight of 539.90 g/mol, XLogP of 7.91, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxo-11-sulfanylundecanamide;heptan-1-amine is sourced from PubChem (CID 159360435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).