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

C25H25FN4O3S — CID 118127075

IUPAC[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3ccc(F)cc3)[nH]c2cc1OC
InChIInChI=1S/C25H25FN4O3S/c1-14-27-21(22(34-14)15-6-8-16(26)9-7-15)23(31)30-11-5-10-25(30,2)24-28-17-12-19(32-3)20(33-4)13-18(17)29-24/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29)/t25-/m0/s1
InChIKeyNEYXTEBKQYEGMH-VWLOTQADSA-N
MW480.57 g/mol
LogP5.30
Rot. Bonds5

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

[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127075) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127075
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3ccc(F)cc3)[nH]c2cc1OC
InChIInChI=1S/C25H25FN4O3S/c1-14-27-21(22(34-14)15-6-8-16(26)9-7-15)23(31)30-11-5-10-25(30,2)24-28-17-12-19(32-3)20(33-4)13-18(17)29-24/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29)/t25-/m0/s1
InChIKeyNEYXTEBKQYEGMH-VWLOTQADSA-N
XLogP5.30
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127075) is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3ccc(F)cc3)[nH]c2cc1OC.
What is the InChIKey of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is NEYXTEBKQYEGMH-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-14-27-21(22(34-14)15-6-8-16(26)9-7-15)23(31)30-11-5-10-25(30,2)24-28-17-12-19(32-3)20(33-4)13-18(17)29-24/h6-9,12-13H,5,10-11H2,1-4H3,(H,28,29)/t25-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 480.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).