2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

C21H24Cl2N2O3S — CID 5062094

IUPAC2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccs2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-28-17-10-9-15(12-16(17)23)25(19(26)13-22)20(18-8-5-11-29-18)21(27)24-14-6-3-2-4-7-14/h5,8-12,14,20H,2-4,6-7,13H2,1H3,(H,24,27)
InChIKeyKBKXZZVCONLGAX-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.17
Rot. Bonds7

About 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 5062094) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
PubChem CID5062094
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccs2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-28-17-10-9-15(12-16(17)23)25(19(26)13-22)20(18-8-5-11-29-18)21(27)24-14-6-3-2-4-7-14/h5,8-12,14,20H,2-4,6-7,13H2,1H3,(H,24,27)
InChIKeyKBKXZZVCONLGAX-UHFFFAOYSA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ML162
CID 3689413
N-(3-chloro-4-methoxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965468
2-[(chloroacetyl)(4-methoxyphenyl)amino]-N-(2-phenylethyl)-2-thien-2-ylacetamide
CID 3689416
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-ylacetamide
CID 49766532
N-benzyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 49766544
N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
CID 162672277
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2443459
N-(3-chloro-4-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655774
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 9117954
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-(5-chlorothiophen-2-yl)-N-(2-phenylethyl)acetamide
CID 49766511
2-Bromo-N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-(phenethylamino)-1-(thiophen-2-YL)ethyl)acetamide
CID 162649583
N-(3-chloro-4-methoxyphenyl)-3-[dimethyl(phenyl)silyl]-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
CID 162651257

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The IUPAC name of 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 5062094) is 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccs2)cc1Cl.
What is the InChIKey of 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The InChIKey is KBKXZZVCONLGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-28-17-10-9-15(12-16(17)23)25(19(26)13-22)20(18-8-5-11-29-18)21(27)24-14-6-3-2-4-7-14/h5,8-12,14,20H,2-4,6-7,13H2,1H3,(H,24,27).
What are the key properties of 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 455.41 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 5062094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).