1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one

C21H24ClN5O2 — CID 123671232

IUPAC1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCN(c2cc(-c3nc4ccccc4[nH]3)c(Cl)cn2)CC1
InChIInChI=1S/C21H24ClN5O2/c1-21(2,29)12-19(28)27-9-7-26(8-10-27)18-11-14(15(22)13-23-18)20-24-16-5-3-4-6-17(16)25-20/h3-6,11,13,29H,7-10,12H2,1-2H3,(H,24,25)
InChIKeyWLEHKTFVVDQOJF-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one

1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 123671232) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID123671232
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCN(c2cc(-c3nc4ccccc4[nH]3)c(Cl)cn2)CC1
InChIInChI=1S/C21H24ClN5O2/c1-21(2,29)12-19(28)27-9-7-26(8-10-27)18-11-14(15(22)13-23-18)20-24-16-5-3-4-6-17(16)25-20/h3-6,11,13,29H,7-10,12H2,1-2H3,(H,24,25)
InChIKeyWLEHKTFVVDQOJF-UHFFFAOYSA-N
XLogP3.09
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazine-1-carboxamide
CID 123643221
4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-N-methylpiperazine-1-carboxamide
CID 123606914
1-[4-[4-(1H-benzimidazol-2-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 123829889
1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea
CID 123246253
N-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]azetidin-3-yl]acetamide
CID 123557081
[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 123421115
1-[4-[5-chloro-4-(5-methyl-2,3-dihydropyridin-6-yl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 134426947
3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
CID 123872023
8-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 123944758
7-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 123520438
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
8-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decane
CID 123644264

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 123671232) is 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is CC(C)(O)CC(=O)N1CCN(c2cc(-c3nc4ccccc4[nH]3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is WLEHKTFVVDQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-21(2,29)12-19(28)27-9-7-26(8-10-27)18-11-14(15(22)13-23-18)20-24-16-5-3-4-6-17(16)25-20/h3-6,11,13,29H,7-10,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 413.91 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 123671232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).