N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide

C34H39N5O5S — CID 58874888

IUPACN-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC(C)CCN(C)c1ccc(-c2noc(-c3cccc(C(=O)NS(=O)(=O)c4ccccc4)c3)n2)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C34H39N5O5S/c1-23(2)19-20-39(3)30-18-17-25(22-29(30)35-32(40)24-11-6-4-7-12-24)31-36-34(44-37-31)27-14-10-13-26(21-27)33(41)38-45(42,43)28-15-8-5-9-16-28/h5,8-10,13-18,21-24H,4,6-7,11-12,19-20H2,1-3H3,(H,35,40)(H,38,41)
InChIKeyCPXUOMATBRHQBF-UHFFFAOYSA-N
MW629.78 g/mol
LogP6.52
Rot. Bonds11

About N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide

N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 58874888) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID58874888
Molecular FormulaC34H39N5O5S
Molecular Weight629.78 g/mol
Exact Mass629.27
IUPAC NameN-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC(C)CCN(C)c1ccc(-c2noc(-c3cccc(C(=O)NS(=O)(=O)c4ccccc4)c3)n2)cc1NC(=O)C1CCCCC1
InChIInChI=1S/C34H39N5O5S/c1-23(2)19-20-39(3)30-18-17-25(22-29(30)35-32(40)24-11-6-4-7-12-24)31-36-34(44-37-31)27-14-10-13-26(21-27)33(41)38-45(42,43)28-15-8-5-9-16-28/h5,8-10,13-18,21-24H,4,6-7,11-12,19-20H2,1-3H3,(H,35,40)(H,38,41)
InChIKeyCPXUOMATBRHQBF-UHFFFAOYSA-N
XLogP6.52
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide 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

3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide
CID 58874898
ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate
CID 58874588
methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate
CID 143133096
N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide
CID 58874666
N-cyclopentyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973288
N-[(2S)-butan-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92729267
N-(3-nitrosophenyl)sulfonyl-3-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 143133058
N-(4-propan-2-ylphenyl)sulfonyl-3-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 58874739
N-[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 35521962
N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide
CID 58874562
N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclohexanecarboxamide
CID 6458644
N-[4-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 50839201

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide (CID 58874888) is N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide is CC(C)CCN(C)c1ccc(-c2noc(-c3cccc(C(=O)NS(=O)(=O)c4ccccc4)c3)n2)cc1NC(=O)C1CCCCC1.
What is the InChIKey of N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is CPXUOMATBRHQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-23(2)19-20-39(3)30-18-17-25(22-29(30)35-32(40)24-11-6-4-7-12-24)31-36-34(44-37-31)27-14-10-13-26(21-27)33(41)38-45(42,43)28-15-8-5-9-16-28/h5,8-10,13-18,21-24H,4,6-7,11-12,19-20H2,1-3H3,(H,35,40)(H,38,41).
What are the key properties of N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide?
N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 629.78 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 58874888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).