2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone

C22H24ClN5O — CID 59568272

IUPAC2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCC1)N1CCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C22H24ClN5O/c23-18-7-6-16(14-17(18)22-24-19-4-1-2-5-20(19)25-22)27-10-12-28(13-11-27)21(29)15-26-8-3-9-26/h1-2,4-7,14H,3,8-13,15H2,(H,24,25)
InChIKeyBTSOTLFFHDZXBZ-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.24
Rot. Bonds4

About 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone

2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone (PubChem CID 59568272) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
PubChem CID59568272
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCC1)N1CCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C22H24ClN5O/c23-18-7-6-16(14-17(18)22-24-19-4-1-2-5-20(19)25-22)27-10-12-28(13-11-27)21(29)15-26-8-3-9-26/h1-2,4-7,14H,3,8-13,15H2,(H,24,25)
InChIKeyBTSOTLFFHDZXBZ-UHFFFAOYSA-N
XLogP3.24
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 59568220
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 59568281
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
CID 143816258
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 59568070
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
CID 59568353
1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 123671232
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone (CID 59568272) is 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone is O=C(CN1CCC1)N1CCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone?
The InChIKey is BTSOTLFFHDZXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-18-7-6-16(14-17(18)22-24-19-4-1-2-5-20(19)25-22)27-10-12-28(13-11-27)21(29)15-26-8-3-9-26/h1-2,4-7,14H,3,8-13,15H2,(H,24,25).
What are the key properties of 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone?
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone has a molecular weight of 409.92 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59568272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).