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

C24H22ClFN4OS — CID 118127643

IUPAC[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22ClFN4OS/c1-12-10-11-30(21(12)23-28-18-9-8-17(25)13(2)19(18)29-23)24(31)20-22(32-14(3)27-20)15-4-6-16(26)7-5-15/h4-9,12,21H,10-11H2,1-3H3,(H,28,29)/t12-,21-/m0/s1
InChIKeyJJALNSGVCOGWGJ-QKVFXAPYSA-N
MW468.99 g/mol
LogP6.32
Rot. Bonds3

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

[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127643) has the molecular formula C24H22ClFN4OS and a molecular weight of 468.99 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127643
Molecular FormulaC24H22ClFN4OS
Molecular Weight468.99 g/mol
Exact Mass468.12
IUPAC Name[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H22ClFN4OS/c1-12-10-11-30(21(12)23-28-18-9-8-17(25)13(2)19(18)29-23)24(31)20-22(32-14(3)27-20)15-4-6-16(26)7-5-15/h4-9,12,21H,10-11H2,1-3H3,(H,28,29)/t12-,21-/m0/s1
InChIKeyJJALNSGVCOGWGJ-QKVFXAPYSA-N
XLogP6.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127643) is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is JJALNSGVCOGWGJ-QKVFXAPYSA-N. The full InChI is InChI=1S/C24H22ClFN4OS/c1-12-10-11-30(21(12)23-28-18-9-8-17(25)13(2)19(18)29-23)24(31)20-22(32-14(3)27-20)15-4-6-16(26)7-5-15/h4-9,12,21H,10-11H2,1-3H3,(H,28,29)/t12-,21-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 468.99 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).