[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C23H20ClFN4OS — CID 72694684

IUPAC[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)cccc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H20ClFN4OS/c1-12-5-3-8-17-19(12)28-22(27-17)18-10-16(25)11-29(18)23(30)20-21(31-13(2)26-20)14-6-4-7-15(24)9-14/h3-9,16,18H,10-11H2,1-2H3,(H,27,28)/t16-,18+/m1/s1
InChIKeyWAQLGFJYQJXXHE-AEFFLSMTSA-N
MW454.96 g/mol
LogP5.88
Rot. Bonds3

About [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 72694684) has the molecular formula C23H20ClFN4OS and a molecular weight of 454.96 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID72694684
Molecular FormulaC23H20ClFN4OS
Molecular Weight454.96 g/mol
Exact Mass454.10
IUPAC Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)cccc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H20ClFN4OS/c1-12-5-3-8-17-19(12)28-22(27-17)18-10-16(25)11-29(18)23(30)20-21(31-13(2)26-20)14-6-4-7-15(24)9-14/h3-9,16,18H,10-11H2,1-2H3,(H,27,28)/t16-,18+/m1/s1
InChIKeyWAQLGFJYQJXXHE-AEFFLSMTSA-N
XLogP5.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 72694684) is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)cccc3[nH]2)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WAQLGFJYQJXXHE-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H20ClFN4OS/c1-12-5-3-8-17-19(12)28-22(27-17)18-10-16(25)11-29(18)23(30)20-21(31-13(2)26-20)14-6-4-7-15(24)9-14/h3-9,16,18H,10-11H2,1-2H3,(H,27,28)/t16-,18+/m1/s1.
What are the key properties of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 454.96 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,4R)-4-fluoro-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72694684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).