1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide

C21H31ClN2O2S — CID 86810128

IUPAC1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide
SMILESO=C(CCl)N(Cc1cccs1)C1(C(=O)NC2CCCCCC2)CCCCC1
InChIInChI=1S/C21H31ClN2O2S/c22-15-19(25)24(16-18-11-8-14-27-18)21(12-6-3-7-13-21)20(26)23-17-9-4-1-2-5-10-17/h8,11,14,17H,1-7,9-10,12-13,15-16H2,(H,23,26)
InChIKeyCRICVPLCQCZAJS-UHFFFAOYSA-N
MW411.01 g/mol
LogP4.86
Rot. Bonds6

About 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide

1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide (PubChem CID 86810128) has the molecular formula C21H31ClN2O2S and a molecular weight of 411.01 g/mol. Its IUPAC name is 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide
PubChem CID86810128
Molecular FormulaC21H31ClN2O2S
Molecular Weight411.01 g/mol
Exact Mass410.18
IUPAC Name1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide
SMILESO=C(CCl)N(Cc1cccs1)C1(C(=O)NC2CCCCCC2)CCCCC1
InChIInChI=1S/C21H31ClN2O2S/c22-15-19(25)24(16-18-11-8-14-27-18)21(12-6-3-7-13-21)20(26)23-17-9-4-1-2-5-10-17/h8,11,14,17H,1-7,9-10,12-13,15-16H2,(H,23,26)
InChIKeyCRICVPLCQCZAJS-UHFFFAOYSA-N
XLogP4.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.01
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-1-[methyl-(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
CID 4210660
N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 3250615
N-cyclopentyl-1-(N-(2-thiophen-2-ylacetyl)anilino)cyclohexane-1-carboxamide
CID 3893384
N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 1083879
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729
(2R)-2-(4-chlorophenyl)-N-cyclohexyl-2-[(2-thiophen-2-ylacetyl)-(thiophen-2-ylmethyl)amino]acetamide
CID 1441603
N'-[(1S,2S)-1-(cyclohexylcarbamoyl)-2-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 1083876
N-cyclohexyl-3-[[prop-2-enyl(thiophen-2-ylmethyl)carbamoyl]amino]propanamide
CID 60547622
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 1083930
3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 17065604
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 1458307
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide?
The IUPAC name of 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide (CID 86810128) is 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide is O=C(CCl)N(Cc1cccs1)C1(C(=O)NC2CCCCCC2)CCCCC1.
What is the InChIKey of 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide?
The InChIKey is CRICVPLCQCZAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2S/c22-15-19(25)24(16-18-11-8-14-27-18)21(12-6-3-7-13-21)20(26)23-17-9-4-1-2-5-10-17/h8,11,14,17H,1-7,9-10,12-13,15-16H2,(H,23,26).
What are the key properties of 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide?
1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide has a molecular weight of 411.01 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide is sourced from PubChem (CID 86810128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).