4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine

C21H26N4O3S — CID 146801414

IUPAC4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2nc(NC3CC3)[nH]c2c1
InChIInChI=1S/C21H26N4O3S/c1-12-19(13(2)28-25-12)15-9-17-20(24-21(23-17)22-16-7-8-16)18(10-15)29(26,27)11-14-5-3-4-6-14/h9-10,14,16H,3-8,11H2,1-2H3,(H2,22,23,24)
InChIKeyRXZCPHKCTVWFDB-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.37
Rot. Bonds6

About 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine

4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine (PubChem CID 146801414) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
PubChem CID146801414
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2nc(NC3CC3)[nH]c2c1
InChIInChI=1S/C21H26N4O3S/c1-12-19(13(2)28-25-12)15-9-17-20(24-21(23-17)22-16-7-8-16)18(10-15)29(26,27)11-14-5-3-4-6-14/h9-10,14,16H,3-8,11H2,1-2H3,(H2,22,23,24)
InChIKeyRXZCPHKCTVWFDB-UHFFFAOYSA-N
XLogP4.37
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine with MolForge

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Related Compounds

[4-(cyclopentylmethylsulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]methanol
CID 158140170
4-[(cyclopentylamino)methylsulfonyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-1H-benzimidazol-2-amine
CID 149428185
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfonamide
CID 86282834
5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-quinoxalin-1-ium 1-oxide;5-(cyclopentylmethylsulfonyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinoxalin-2-one
CID 161119931
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-1H-benzimidazol-2-yl]cyclopropanesulfonamide;ethane
CID 145336378
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfinamide
CID 144744169
7-chloro-5-(cyclopentylmethylsulfonyl)quinoxaline;4-[8-(cyclopentylmethylsulfonyl)quinoxalin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
CID 159291371
ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate
CID 145336399
4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
CID 121293059
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylamino)-2-oxo-1H-quinoline-5-sulfonamide
CID 118094016
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylsulfanyl-1H-benzimidazole-4-sulfonamide;N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylsulfinyl-1H-benzimidazole-4-sulfonamide;N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylsulfonyl-1H-benzimidazole-4-sulfonamide
CID 158881495

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine (CID 146801414) is 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine is Cc1noc(C)c1-c1cc(S(=O)(=O)CC2CCCC2)c2nc(NC3CC3)[nH]c2c1.
What is the InChIKey of 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine?
The InChIKey is RXZCPHKCTVWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-12-19(13(2)28-25-12)15-9-17-20(24-21(23-17)22-16-7-8-16)18(10-15)29(26,27)11-14-5-3-4-6-14/h9-10,14,16H,3-8,11H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine?
4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine has a molecular weight of 414.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 146801414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).