[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone

C25H24F2N4O3S — CID 118128006

IUPAC[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)[nH]c2cc1OC
InChIInChI=1S/C25H24F2N4O3S/c1-12-5-6-31(22(12)24-29-17-10-19(33-3)20(34-4)11-18(17)30-24)25(32)21-23(35-13(2)28-21)14-7-15(26)9-16(27)8-14/h7-12,22H,5-6H2,1-4H3,(H,29,30)/t12-,22-/m0/s1
InChIKeyQXKAILWURPAHCV-YTEVENLXSA-N
MW498.56 g/mol
LogP5.51
Rot. Bonds5

About [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone

[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 118128006) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID118128006
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)[nH]c2cc1OC
InChIInChI=1S/C25H24F2N4O3S/c1-12-5-6-31(22(12)24-29-17-10-19(33-3)20(34-4)11-18(17)30-24)25(32)21-23(35-13(2)28-21)14-7-15(26)9-16(27)8-14/h7-12,22H,5-6H2,1-4H3,(H,29,30)/t12-,22-/m0/s1
InChIKeyQXKAILWURPAHCV-YTEVENLXSA-N
XLogP5.51
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone (CID 118128006) is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone is COc1cc2nc([C@@H]3[C@@H](C)CCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)[nH]c2cc1OC.
What is the InChIKey of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is QXKAILWURPAHCV-YTEVENLXSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-12-5-6-31(22(12)24-29-17-10-19(33-3)20(34-4)11-18(17)30-24)25(32)21-23(35-13(2)28-21)14-7-15(26)9-16(27)8-14/h7-12,22H,5-6H2,1-4H3,(H,29,30)/t12-,22-/m0/s1.
What are the key properties of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 498.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).