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

C27H29F2N3O2S — CID 1060060

IUPACN-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C(=O)Nc1ccc(F)cc1F)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C27H29F2N3O2S/c28-21-13-14-25(24(29)16-21)30-27(34)32(22-10-5-2-6-11-22)19-26(33)31(18-23-12-7-15-35-23)17-20-8-3-1-4-9-20/h1,3-4,7-9,12-16,22H,2,5-6,10-11,17-19H2,(H,30,34)
InChIKeyMOTLYJLRGWSABE-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.42
Rot. Bonds8

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

N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1060060) has the molecular formula C27H29F2N3O2S and a molecular weight of 497.61 g/mol. Its IUPAC name is N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1060060
Molecular FormulaC27H29F2N3O2S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC NameN-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C(=O)Nc1ccc(F)cc1F)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C27H29F2N3O2S/c28-21-13-14-25(24(29)16-21)30-27(34)32(22-10-5-2-6-11-22)19-26(33)31(18-23-12-7-15-35-23)17-20-8-3-1-4-9-20/h1,3-4,7-9,12-16,22H,2,5-6,10-11,17-19H2,(H,30,34)
InChIKeyMOTLYJLRGWSABE-UHFFFAOYSA-N
XLogP6.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058
N-benzyl-2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4612103
N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4003923
N-benzyl-2-[cyclohexyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3339439
N-benzyl-2-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060062
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841
2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4574944
N-cyclohexyl-3-fluoro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4525684
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-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-phenylpropanamide
CID 5063733
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 1059680

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 1060060) is N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(C(=O)Nc1ccc(F)cc1F)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is MOTLYJLRGWSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2S/c28-21-13-14-25(24(29)16-21)30-27(34)32(22-10-5-2-6-11-22)19-26(33)31(18-23-12-7-15-35-23)17-20-8-3-1-4-9-20/h1,3-4,7-9,12-16,22H,2,5-6,10-11,17-19H2,(H,30,34).
What are the key properties of N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 497.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1060060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).