N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide

C25H24F3N5O3S — CID 123335373

IUPACN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2c1NC(NS(=O)(=O)CCC(F)(F)F)N2
InChIInChI=1S/C25H24F3N5O3S/c1-13-6-7-19-17(5-4-9-29-19)21(13)18-11-16(22-14(2)32-36-15(22)3)12-20-23(18)31-24(30-20)33-37(34,35)10-8-25(26,27)28/h4-7,9,11-12,24,30-31,33H,8,10H2,1-3H3
InChIKeyBERJMILUHJOXNK-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.47
Rot. Bonds6

About N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide

N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 123335373) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID123335373
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC NameN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2c1NC(NS(=O)(=O)CCC(F)(F)F)N2
InChIInChI=1S/C25H24F3N5O3S/c1-13-6-7-19-17(5-4-9-29-19)21(13)18-11-16(22-14(2)32-36-15(22)3)12-20-23(18)31-24(30-20)33-37(34,35)10-8-25(26,27)28/h4-7,9,11-12,24,30-31,33H,8,10H2,1-3H3
InChIKeyBERJMILUHJOXNK-UHFFFAOYSA-N
XLogP5.47
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide with MolForge

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Related Compounds

3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 159395312
3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole
CID 158990242
4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461
trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide
CID 118094080
3,5-dimethyl-4-[7-(2-methyl-3-pyridinyl)-1H-indazol-5-yl]-1,2-oxazole
CID 121293057
CID 159738279
CID 159738279
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1R,2R)-2-(piperazine-1-carbonyl)cyclopentyl]quinoline-5-sulfonamide
CID 118094012
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-quinazolin-4-one
CID 135755223
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]-2-methylbutan-2-yl]oxyethoxy]-3-methylbutyl]-2-methylbenzenesulfonamide
CID 123729542
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propane-1-sulfonamide
CID 110669884
4-[2-(cyclopropylmethyl)-7-(3,5-dimethyl-2H-pyrrol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-amine;1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzimidazol-2-yl]propane-1,3-diol;4-[7-(2,6-dimethylphenyl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 158529604
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfonamide
CID 86282834

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide (CID 123335373) is N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide is Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2c1NC(NS(=O)(=O)CCC(F)(F)F)N2.
What is the InChIKey of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is BERJMILUHJOXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-13-6-7-19-17(5-4-9-29-19)21(13)18-11-16(22-14(2)32-36-15(22)3)12-20-23(18)31-24(30-20)33-37(34,35)10-8-25(26,27)28/h4-7,9,11-12,24,30-31,33H,8,10H2,1-3H3.
What are the key properties of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 531.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 123335373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).