[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone

C23H19F3N4O2S — CID 23146410

IUPAC[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1nc(CO)sc1-c1ccc(F)cc1)N1CCCC1Cc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C23H19F3N4O2S/c24-13-5-3-12(4-6-13)22-21(29-20(11-31)33-22)23(32)30-7-1-2-14(30)8-19-27-17-9-15(25)16(26)10-18(17)28-19/h3-6,9-10,14,31H,1-2,7-8,11H2,(H,27,28)
InChIKeyKXDPRPDUXOQERW-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.44
Rot. Bonds5

About [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone

[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 23146410) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
PubChem CID23146410
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1nc(CO)sc1-c1ccc(F)cc1)N1CCCC1Cc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C23H19F3N4O2S/c24-13-5-3-12(4-6-13)22-21(29-20(11-31)33-22)23(32)30-7-1-2-14(30)8-19-27-17-9-15(25)16(26)10-18(17)28-19/h3-6,9-10,14,31H,1-2,7-8,11H2,(H,27,28)
InChIKeyKXDPRPDUXOQERW-UHFFFAOYSA-N
XLogP4.44
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methoxy-1,3-thiazol-4-yl]methanone
CID 23146360
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146391
[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146268
[(2S)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67158229
tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate
CID 66968258
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-[2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
CID 126839363
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(3-methoxyphenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
CID 67157832
[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 66968232
[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10160068
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 67157873
[(2S)-2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67157956
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
CID 23146308

Frequently Asked Questions

What is the IUPAC name of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone (CID 23146410) is [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone is O=C(c1nc(CO)sc1-c1ccc(F)cc1)N1CCCC1Cc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is KXDPRPDUXOQERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c24-13-5-3-12(4-6-13)22-21(29-20(11-31)33-22)23(32)30-7-1-2-14(30)8-19-27-17-9-15(25)16(26)10-18(17)28-19/h3-6,9-10,14,31H,1-2,7-8,11H2,(H,27,28).
What are the key properties of [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 472.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 23146410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).