N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H32BrN3O2S — CID 4287381

IUPACN-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C28H32BrN3O2S/c1-21-15-16-35-26(21)19-31(18-22-9-4-2-5-10-22)27(33)20-32(25-13-6-3-7-14-25)28(34)30-24-12-8-11-23(29)17-24/h2,4-5,8-12,15-17,25H,3,6-7,13-14,18-20H2,1H3,(H,30,34)
InChIKeyRYYHKLUQOOHENP-UHFFFAOYSA-N
MW554.55 g/mol
LogP7.21
Rot. Bonds8

About N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4287381) has the molecular formula C28H32BrN3O2S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4287381
Molecular FormulaC28H32BrN3O2S
Molecular Weight554.55 g/mol
Exact Mass553.14
IUPAC NameN-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C28H32BrN3O2S/c1-21-15-16-35-26(21)19-31(18-22-9-4-2-5-10-22)27(33)20-32(25-13-6-3-7-14-25)28(34)30-24-12-8-11-23(29)17-24/h2,4-5,8-12,15-17,25H,3,6-7,13-14,18-20H2,1H3,(H,30,34)
InChIKeyRYYHKLUQOOHENP-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-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-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-[(3-ethylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5197507
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
CID 3260131
ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate
CID 3427225
N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 46114415
N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5063835
2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031230
2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4148589
2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4574944
N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3323883
N-benzyl-2-[(4-bromophenyl)carbamoyl-cyclohexylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3913875
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4287381) is N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1cccc(Br)c1)C1CCCCC1.
What is the InChIKey of N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is RYYHKLUQOOHENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O2S/c1-21-15-16-35-26(21)19-31(18-22-9-4-2-5-10-22)27(33)20-32(25-13-6-3-7-14-25)28(34)30-24-12-8-11-23(29)17-24/h2,4-5,8-12,15-17,25H,3,6-7,13-14,18-20H2,1H3,(H,30,34).
What are the key properties of N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-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-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4287381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).