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

C24H22F2N4O2S — CID 118127558

IUPAC[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c1
InChIInChI=1S/C24H22F2N4O2S/c1-13-27-20(21(33-13)14-6-4-7-15(12-14)32-3)22(31)30-11-5-10-24(30,2)23-28-17-9-8-16(25)18(26)19(17)29-23/h4,6-9,12H,5,10-11H2,1-3H3,(H,28,29)/t24-/m0/s1
InChIKeyMPUAMASGRCRYBN-DEOSSOPVSA-N
MW468.53 g/mol
LogP5.43
Rot. Bonds4

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

[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127558) has the molecular formula C24H22F2N4O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127558
Molecular FormulaC24H22F2N4O2S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c1
InChIInChI=1S/C24H22F2N4O2S/c1-13-27-20(21(33-13)14-6-4-7-15(12-14)32-3)22(31)30-11-5-10-24(30,2)23-28-17-9-8-16(25)18(26)19(17)29-23/h4,6-9,12H,5,10-11H2,1-3H3,(H,28,29)/t24-/m0/s1
InChIKeyMPUAMASGRCRYBN-DEOSSOPVSA-N
XLogP5.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127558) is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c1.
What is the InChIKey of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is MPUAMASGRCRYBN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22F2N4O2S/c1-13-27-20(21(33-13)14-6-4-7-15(12-14)32-3)22(31)30-11-5-10-24(30,2)23-28-17-9-8-16(25)18(26)19(17)29-23/h4,6-9,12H,5,10-11H2,1-3H3,(H,28,29)/t24-/m0/s1.
What are the key properties of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 468.53 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).