2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide

C31H41N3O2S — CID 3995283

IUPAC2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C31H41N3O2S/c35-29(33(21-28-12-7-13-37-28)20-23-8-3-1-4-9-23)22-34(27-10-5-2-6-11-27)30(36)32-31-17-24-14-25(18-31)16-26(15-24)19-31/h1,3-4,7-9,12-13,24-27H,2,5-6,10-11,14-22H2,(H,32,36)
InChIKeyYODMCGHKSYDGMV-UHFFFAOYSA-N
MW519.76 g/mol
LogP6.59
Rot. Bonds8

About 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide

2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3995283) has the molecular formula C31H41N3O2S and a molecular weight of 519.76 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3995283
Molecular FormulaC31H41N3O2S
Molecular Weight519.76 g/mol
Exact Mass519.29
IUPAC Name2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C31H41N3O2S/c35-29(33(21-28-12-7-13-37-28)20-23-8-3-1-4-9-23)22-34(27-10-5-2-6-11-27)30(36)32-31-17-24-14-25(18-31)16-26(15-24)19-31/h1,3-4,7-9,12-13,24-27H,2,5-6,10-11,14-22H2,(H,32,36)
InChIKeyYODMCGHKSYDGMV-UHFFFAOYSA-N
XLogP6.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4029663
2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 5034342
N-benzyl-2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4612103
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-benzyl-2-[cyclohexyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3339439
N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060060
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 1059680
N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4003923
N-benzyl-2-[cyclopropyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060053
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
CID 5018410

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide (CID 3995283) is 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(C(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YODMCGHKSYDGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2S/c35-29(33(21-28-12-7-13-37-28)20-23-8-3-1-4-9-23)22-34(27-10-5-2-6-11-27)30(36)32-31-17-24-14-25(18-31)16-26(15-24)19-31/h1,3-4,7-9,12-13,24-27H,2,5-6,10-11,14-22H2,(H,32,36).
What are the key properties of 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 519.76 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3995283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).