4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

C21H17F2N5O2S — CID 167860240

IUPAC4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(c1csc(-c2ccc(F)c(F)c2)n1)N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C21H17F2N5O2S/c22-13-5-4-12(10-14(13)23)19-24-16(11-31-19)20(29)28-8-6-27(7-9-28)17-3-1-2-15-18(17)26-21(30)25-15/h1-5,10-11H,6-9H2,(H2,25,26,30)
InChIKeyRXRGATDZOWFYOK-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.22
Rot. Bonds3

About 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 167860240) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID167860240
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC Name4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(c1csc(-c2ccc(F)c(F)c2)n1)N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C21H17F2N5O2S/c22-13-5-4-12(10-14(13)23)19-24-16(11-31-19)20(29)28-8-6-27(7-9-28)17-3-1-2-15-18(17)26-21(30)25-15/h1-5,10-11H,6-9H2,(H2,25,26,30)
InChIKeyRXRGATDZOWFYOK-UHFFFAOYSA-N
XLogP3.22
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 25356068
[4-(2-fluorophenyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 36840265
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 25355761
[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110020263
4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
CID 124614836
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976613
[4-(3-methylphenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 27049058
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 112836686
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 78845987
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18209057

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 167860240) is 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is O=C(c1csc(-c2ccc(F)c(F)c2)n1)N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RXRGATDZOWFYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c22-13-5-4-12(10-14(13)23)19-24-16(11-31-19)20(29)28-8-6-27(7-9-28)17-3-1-2-15-18(17)26-21(30)25-15/h1-5,10-11H,6-9H2,(H2,25,26,30).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 441.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 167860240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).