N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H32BrN3O2S — CID 3913875

IUPACN-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccc(Br)cc2)C2CCCCC2)s1
InChIInChI=1S/C28H32BrN3O2S/c1-21-12-17-26(35-21)19-31(18-22-8-4-2-5-9-22)27(33)20-32(25-10-6-3-7-11-25)28(34)30-24-15-13-23(29)14-16-24/h2,4-5,8-9,12-17,25H,3,6-7,10-11,18-20H2,1H3,(H,30,34)
InChIKeyYEGYLHQEWAZRGI-UHFFFAOYSA-N
MW554.55 g/mol
LogP7.21
Rot. Bonds8

About N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3913875) has the molecular formula C28H32BrN3O2S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3913875
Molecular FormulaC28H32BrN3O2S
Molecular Weight554.55 g/mol
Exact Mass553.14
IUPAC NameN-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccc(Br)cc2)C2CCCCC2)s1
InChIInChI=1S/C28H32BrN3O2S/c1-21-12-17-26(35-21)19-31(18-22-8-4-2-5-9-22)27(33)20-32(25-10-6-3-7-11-25)28(34)30-24-15-13-23(29)14-16-24/h2,4-5,8-9,12-17,25H,3,6-7,10-11,18-20H2,1H3,(H,30,34)
InChIKeyYEGYLHQEWAZRGI-UHFFFAOYSA-N
XLogP7.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide 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

N-benzyl-2-[cyclohexyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5041495
N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 42777674
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylfuran-2-carboxamide
CID 1059842
N-benzyl-2-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060062
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817
N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3547829
N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4287381
N-benzyl-2-[(4-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3503868
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1059814
3-bromo-N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4590420
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-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3913875) is N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccc(Br)cc2)C2CCCCC2)s1.
What is the InChIKey of N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is YEGYLHQEWAZRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O2S/c1-21-12-17-26(35-21)19-31(18-22-8-4-2-5-9-22)27(33)20-32(25-10-6-3-7-11-25)28(34)30-24-15-13-23(29)14-16-24/h2,4-5,8-9,12-17,25H,3,6-7,10-11,18-20H2,1H3,(H,30,34).
What are the key properties of N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 554.55 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3913875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).