N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide

C26H30ClN3O2S — CID 91245135

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCCCc1ccccc1)NCc1nc(C(=O)NCCc2ccccc2Cl)cs1
InChIInChI=1S/C26H30ClN3O2S/c27-22-14-9-8-13-21(22)16-17-28-26(32)23-19-33-25(30-23)18-29-24(31)15-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-14,19H,1-2,4,7,10,15-18H2,(H,28,32)(H,29,31)
InChIKeyFZBYIJFLWGRSFB-UHFFFAOYSA-N
MW484.07 g/mol
LogP5.58
Rot. Bonds13

About N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide

N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 91245135) has the molecular formula C26H30ClN3O2S and a molecular weight of 484.07 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide
PubChem CID91245135
Molecular FormulaC26H30ClN3O2S
Molecular Weight484.07 g/mol
Exact Mass483.17
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCCCc1ccccc1)NCc1nc(C(=O)NCCc2ccccc2Cl)cs1
InChIInChI=1S/C26H30ClN3O2S/c27-22-14-9-8-13-21(22)16-17-28-26(32)23-19-33-25(30-23)18-29-24(31)15-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-14,19H,1-2,4,7,10,15-18H2,(H,28,32)(H,29,31)
InChIKeyFZBYIJFLWGRSFB-UHFFFAOYSA-N
XLogP5.58
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86973043
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
2-(2-aminoethyl)-N-[2-(2,3-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623940
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
2-[(2-fluorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86972972
N-[2-(2-chlorophenyl)ethyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3791349
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 163387836

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide (CID 91245135) is N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide is O=C(CCCCCCc1ccccc1)NCc1nc(C(=O)NCCc2ccccc2Cl)cs1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FZBYIJFLWGRSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2S/c27-22-14-9-8-13-21(22)16-17-28-26(32)23-19-33-25(30-23)18-29-24(31)15-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-14,19H,1-2,4,7,10,15-18H2,(H,28,32)(H,29,31).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide?
N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 484.07 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-[(7-phenylheptanoylamino)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91245135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).