3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide

C20H22ClN5OS — CID 123872023

IUPAC3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
SMILESO=S1CCC(N2CCN(c3cc(-c4nc5ccccc5[nH]4)c(Cl)cn3)CC2)C1
InChIInChI=1S/C20H22ClN5OS/c21-16-12-22-19(11-15(16)20-23-17-3-1-2-4-18(17)24-20)26-8-6-25(7-9-26)14-5-10-28(27)13-14/h1-4,11-12,14H,5-10,13H2,(H,23,24)
InChIKeyBYCHFLDYYWHCEB-UHFFFAOYSA-N
MW415.95 g/mol
LogP2.92
Rot. Bonds3

About 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide

3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide (PubChem CID 123872023) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide.

Molecular Properties

Compound Name3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
PubChem CID123872023
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
SMILESO=S1CCC(N2CCN(c3cc(-c4nc5ccccc5[nH]4)c(Cl)cn3)CC2)C1
InChIInChI=1S/C20H22ClN5OS/c21-16-12-22-19(11-15(16)20-23-17-3-1-2-4-18(17)24-20)26-8-6-25(7-9-26)14-5-10-28(27)13-14/h1-4,11-12,14H,5-10,13H2,(H,23,24)
InChIKeyBYCHFLDYYWHCEB-UHFFFAOYSA-N
XLogP2.92
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide with MolForge

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Related Compounds

3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
CID 123191728
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-[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-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 123671232
8-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decane
CID 123644264
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
1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 123503570
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 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
The IUPAC name of 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide (CID 123872023) is 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide.
What is the SMILES notation for 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
The canonical SMILES for 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide is O=S1CCC(N2CCN(c3cc(-c4nc5ccccc5[nH]4)c(Cl)cn3)CC2)C1.
What is the InChIKey of 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
The InChIKey is BYCHFLDYYWHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c21-16-12-22-19(11-15(16)20-23-17-3-1-2-4-18(17)24-20)26-8-6-25(7-9-26)14-5-10-28(27)13-14/h1-4,11-12,14H,5-10,13H2,(H,23,24).
What are the key properties of 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide has a molecular weight of 415.95 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide is sourced from PubChem (CID 123872023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).