N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide

C27H29BrN2O2S — CID 5018410

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
SMILESO=C(CN(C(=O)c1cccc(Br)c1)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C27H29BrN2O2S/c28-23-12-7-11-22(17-23)27(32)30(24-13-5-2-6-14-24)20-26(31)29(19-25-15-8-16-33-25)18-21-9-3-1-4-10-21/h1,3-4,7-12,15-17,24H,2,5-6,13-14,18-20H2
InChIKeyZQFZPYWPUDGXAT-UHFFFAOYSA-N
MW525.51 g/mol
LogP6.51
Rot. Bonds8

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide (PubChem CID 5018410) has the molecular formula C27H29BrN2O2S and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
PubChem CID5018410
Molecular FormulaC27H29BrN2O2S
Molecular Weight525.51 g/mol
Exact Mass524.11
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
SMILESO=C(CN(C(=O)c1cccc(Br)c1)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C27H29BrN2O2S/c28-23-12-7-11-22(17-23)27(32)30(24-13-5-2-6-14-24)20-26(31)29(19-25-15-8-16-33-25)18-21-9-3-1-4-10-21/h1,3-4,7-12,15-17,24H,2,5-6,13-14,18-20H2
InChIKeyZQFZPYWPUDGXAT-UHFFFAOYSA-N
XLogP6.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
CID 3260131
N-cyclohexyl-3-fluoro-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4525684
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 51889465
3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4590420
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 5145973
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4689838
N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3389989
N-benzyl-2-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060062
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-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4612103

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide (CID 5018410) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide is O=C(CN(C(=O)c1cccc(Br)c1)C1CCCCC1)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?
The InChIKey is ZQFZPYWPUDGXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O2S/c28-23-12-7-11-22(17-23)27(32)30(24-13-5-2-6-14-24)20-26(31)29(19-25-15-8-16-33-25)18-21-9-3-1-4-10-21/h1,3-4,7-12,15-17,24H,2,5-6,13-14,18-20H2.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide has a molecular weight of 525.51 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide is sourced from PubChem (CID 5018410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).