(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide

C28H29ClN2O4S — CID 25310583

IUPAC(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
SMILESO=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C28H29ClN2O4S/c29-21-11-9-20(10-12-21)27(28(33)30-22-5-2-1-3-6-22)31(26(32)16-23-7-4-14-36-23)17-19-8-13-24-25(15-19)35-18-34-24/h4,7-15,22,27H,1-3,5-6,16-18H2,(H,30,33)/t27-/m1/s1
InChIKeyUAYQDGXQLRZLTJ-HHHXNRCGSA-N
MW525.07 g/mol
LogP5.89
Rot. Bonds8

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide (PubChem CID 25310583) has the molecular formula C28H29ClN2O4S and a molecular weight of 525.07 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
PubChem CID25310583
Molecular FormulaC28H29ClN2O4S
Molecular Weight525.07 g/mol
Exact Mass524.15
IUPAC Name(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
SMILESO=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1
InChIInChI=1S/C28H29ClN2O4S/c29-21-11-9-20(10-12-21)27(28(33)30-22-5-2-1-3-6-22)31(26(32)16-23-7-4-14-36-23)17-19-8-13-24-25(15-19)35-18-34-24/h4,7-15,22,27H,1-3,5-6,16-18H2,(H,30,33)/t27-/m1/s1
InChIKeyUAYQDGXQLRZLTJ-HHHXNRCGSA-N
XLogP5.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-chlorophenyl)-N-cyclohexyl-2-[(2-thiophen-2-ylacetyl)-(thiophen-2-ylmethyl)amino]acetamide
CID 1441603
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3202758
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3-methylthiophen-2-yl)acetamide
CID 25311015
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3184818
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-[benzyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide
CID 3191114
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809765
2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 3190974
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202369

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide (CID 25310583) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide is O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide?
The InChIKey is UAYQDGXQLRZLTJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29ClN2O4S/c29-21-11-9-20(10-12-21)27(28(33)30-22-5-2-1-3-6-22)31(26(32)16-23-7-4-14-36-23)17-19-8-13-24-25(15-19)35-18-34-24/h4,7-15,22,27H,1-3,5-6,16-18H2,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide?
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide has a molecular weight of 525.07 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide is sourced from PubChem (CID 25310583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).