N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C29H35N3O4S — CID 4003923

IUPACN-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C2CCCCC2)c(OC)c1
InChIInChI=1S/C29H35N3O4S/c1-35-24-15-16-26(27(18-24)36-2)30-29(34)32(23-12-7-4-8-13-23)21-28(33)31(20-25-14-9-17-37-25)19-22-10-5-3-6-11-22/h3,5-6,9-11,14-18,23H,4,7-8,12-13,19-21H2,1-2H3,(H,30,34)
InChIKeyKGYMLSKIKBZWAF-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.16
Rot. Bonds10

About N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4003923) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4003923
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C2CCCCC2)c(OC)c1
InChIInChI=1S/C29H35N3O4S/c1-35-24-15-16-26(27(18-24)36-2)30-29(34)32(23-12-7-4-8-13-23)21-28(33)31(20-25-14-9-17-37-25)19-22-10-5-3-6-11-22/h3,5-6,9-11,14-18,23H,4,7-8,12-13,19-21H2,1-2H3,(H,30,34)
InChIKeyKGYMLSKIKBZWAF-UHFFFAOYSA-N
XLogP6.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[cyclohexyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3339439
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 1059680
N-benzyl-2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4612103
N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060060
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841
N-benzyl-2-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060062
N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 5145973
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-2,6-dimethoxybenzamide
CID 1059668
2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 3995283
N-benzyl-2-[cyclopropyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060053
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 3362120

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4003923) is N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C2CCCCC2)c(OC)c1.
What is the InChIKey of N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KGYMLSKIKBZWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-35-24-15-16-26(27(18-24)36-2)30-29(34)32(23-12-7-4-8-13-23)21-28(33)31(20-25-14-9-17-37-25)19-22-10-5-3-6-11-22/h3,5-6,9-11,14-18,23H,4,7-8,12-13,19-21H2,1-2H3,(H,30,34).
What are the key properties of N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 521.68 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4003923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).