3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate

C26H28N5O5S- — CID 18323121

IUPAC3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate
SMILESO=C([O-])CC(CCCNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H29N5O5S/c32-22(33)14-20(23(34)28-15-18-8-3-1-4-9-18)12-7-13-27-24(35)21-17-37-26(30-21)31-25(36)29-16-19-10-5-2-6-11-19/h1-6,8-11,17,20H,7,12-16H2,(H,27,35)(H,28,34)(H,32,33)(H2,29,30,31,36)/p-1
InChIKeyNJENIZRAKPLSLH-UHFFFAOYSA-M
MW522.61 g/mol
LogP2.05
Rot. Bonds13

About 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate

3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate (PubChem CID 18323121) has the molecular formula C26H28N5O5S- and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Name3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate
PubChem CID18323121
Molecular FormulaC26H28N5O5S-
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate
SMILESO=C([O-])CC(CCCNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H29N5O5S/c32-22(33)14-20(23(34)28-15-18-8-3-1-4-9-18)12-7-13-27-24(35)21-17-37-26(30-21)31-25(36)29-16-19-10-5-2-6-11-19/h1-6,8-11,17,20H,7,12-16H2,(H,27,35)(H,28,34)(H,32,33)(H2,29,30,31,36)/p-1
InChIKeyNJENIZRAKPLSLH-UHFFFAOYSA-M
XLogP2.05
TPSA152.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
ethyl 6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]-5-oxohexanoate
CID 18323041
2-[(4-methylphenyl)carbamoylamino]-N-(3-phenylpropyl)-1,3-thiazole-4-carboxamide
CID 16948332
2-(phenylcarbamoylamino)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 16948254
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 139937975
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate?
The IUPAC name of 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate (CID 18323121) is 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate is O=C([O-])CC(CCCNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate?
The InChIKey is NJENIZRAKPLSLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N5O5S/c32-22(33)14-20(23(34)28-15-18-8-3-1-4-9-18)12-7-13-27-24(35)21-17-37-26(30-21)31-25(36)29-16-19-10-5-2-6-11-19/h1-6,8-11,17,20H,7,12-16H2,(H,27,35)(H,28,34)(H,32,33)(H2,29,30,31,36)/p-1.
What are the key properties of 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate?
3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate has a molecular weight of 522.61 g/mol, XLogP of 2.05, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 18323121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).