2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide

C26H35ClN2O4S — CID 86809995

IUPAC2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCC(C)CC2)N(Cc2cccs2)C(=O)CCl)ccc1OC(C)C
InChIInChI=1S/C26H35ClN2O4S/c1-17(2)33-22-12-9-19(14-23(22)32-4)25(26(31)28-20-10-7-18(3)8-11-20)29(24(30)15-27)16-21-6-5-13-34-21/h5-6,9,12-14,17-18,20,25H,7-8,10-11,15-16H2,1-4H3,(H,28,31)
InChIKeyIOTSOACGUKBXPY-UHFFFAOYSA-N
MW507.10 g/mol
LogP5.55
Rot. Bonds10

About 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide

2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide (PubChem CID 86809995) has the molecular formula C26H35ClN2O4S and a molecular weight of 507.10 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
PubChem CID86809995
Molecular FormulaC26H35ClN2O4S
Molecular Weight507.10 g/mol
Exact Mass506.20
IUPAC Name2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCC(C)CC2)N(Cc2cccs2)C(=O)CCl)ccc1OC(C)C
InChIInChI=1S/C26H35ClN2O4S/c1-17(2)33-22-12-9-19(14-23(22)32-4)25(26(31)28-20-10-7-18(3)8-11-20)29(24(30)15-27)16-21-6-5-13-34-21/h5-6,9,12-14,17-18,20,25H,7-8,10-11,15-16H2,1-4H3,(H,28,31)
InChIKeyIOTSOACGUKBXPY-UHFFFAOYSA-N
XLogP5.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.10
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364138
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936
2-[(2-chloroacetyl)-cyclopropylamino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809998
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809966
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
(2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide
CID 98364095
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 25317957
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3190776
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155871
N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,4-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 25447501

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide (CID 86809995) is 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide is COc1cc(C(C(=O)NC2CCC(C)CC2)N(Cc2cccs2)C(=O)CCl)ccc1OC(C)C.
What is the InChIKey of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The InChIKey is IOTSOACGUKBXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O4S/c1-17(2)33-22-12-9-19(14-23(22)32-4)25(26(31)28-20-10-7-18(3)8-11-20)29(24(30)15-27)16-21-6-5-13-34-21/h5-6,9,12-14,17-18,20,25H,7-8,10-11,15-16H2,1-4H3,(H,28,31).
What are the key properties of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide has a molecular weight of 507.10 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 86809995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).