N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide

C25H28N4O6S2 — CID 23581741

IUPACN-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCc1cccc(-c2noc(N(S(C)(=O)=O)S(C)(=O)=O)c2-c2ccc3c(c2)n(C)c(=O)n3C2CCCC2)c1
InChIInChI=1S/C25H28N4O6S2/c1-16-8-7-9-18(14-16)23-22(24(35-26-23)29(36(3,31)32)37(4,33)34)17-12-13-20-21(15-17)27(2)25(30)28(20)19-10-5-6-11-19/h7-9,12-15,19H,5-6,10-11H2,1-4H3
InChIKeyJXRLQXOKTYKIJO-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.81
Rot. Bonds6

About N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide

N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 23581741) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID23581741
Molecular FormulaC25H28N4O6S2
Molecular Weight544.66 g/mol
Exact Mass544.15
IUPAC NameN-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCc1cccc(-c2noc(N(S(C)(=O)=O)S(C)(=O)=O)c2-c2ccc3c(c2)n(C)c(=O)n3C2CCCC2)c1
InChIInChI=1S/C25H28N4O6S2/c1-16-8-7-9-18(14-16)23-22(24(35-26-23)29(36(3,31)32)37(4,33)34)17-12-13-20-21(15-17)27(2)25(30)28(20)19-10-5-6-11-19/h7-9,12-15,19H,5-6,10-11H2,1-4H3
InChIKeyJXRLQXOKTYKIJO-UHFFFAOYSA-N
XLogP3.81
TPSA124.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(1-cyclobutyl-3-methyl-2-oxobenzimidazol-5-yl)-1-methyl-3-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 23581737
1-cyclohexyl-3-methyl-5-[4-(3-methylphenyl)-2-piperidin-4-yl-1H-imidazol-5-yl]benzimidazol-2-one
CID 23581450
1-cyclopentyl-5-[3-[2-(dimethylamino)ethylamino]-5-(3-methylphenyl)-1H-pyrazol-4-yl]-3-methylbenzimidazol-2-one
CID 23581471
2-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-5-(3-methylphenyl)pyrazol-1-yl]acetic acid
CID 23581511
1-cyclopentyl-3-methyl-5-[4-(3-methylphenyl)-2-pyridin-3-yl-1H-imidazol-5-yl]benzimidazol-2-one
CID 23581461
5-[2-amino-4-(3-chlorophenyl)-1H-imidazol-5-yl]-1-cyclopentyl-3-methylbenzimidazol-2-one;hydrochloride
CID 22063817
2-[4-(1-cyclopentyl-3-ethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 23581508
3-methyl-5-(2-methylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)benzimidazol-2-one
CID 56656263
1-cyclobutyl-N-[5-methyl-4-(3-methylphenyl)-1H-pyrazol-3-yl]pyrazole-4-carboxamide
CID 138020489
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
1-(4-fluorophenyl)-3-methyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one
CID 23581439
1-cyclopentyl-3-methyl-6-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 53065353

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide (CID 23581741) is N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide is Cc1cccc(-c2noc(N(S(C)(=O)=O)S(C)(=O)=O)c2-c2ccc3c(c2)n(C)c(=O)n3C2CCCC2)c1.
What is the InChIKey of N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is JXRLQXOKTYKIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c1-16-8-7-9-18(14-16)23-22(24(35-26-23)29(36(3,31)32)37(4,33)34)17-12-13-20-21(15-17)27(2)25(30)28(20)19-10-5-6-11-19/h7-9,12-15,19H,5-6,10-11H2,1-4H3.
What are the key properties of N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide?
N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 544.66 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclopentyl-3-methyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)-1,2-oxazol-5-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 23581741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).