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

C21H24ClN5OS — CID 123191728

IUPAC3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
SMILESCn1c(-c2cc(N3CCN(C4CCS(=O)C4)CC3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C21H24ClN5OS/c1-25-19-5-3-2-4-18(19)24-21(25)16-12-20(23-13-17(16)22)27-9-7-26(8-10-27)15-6-11-29(28)14-15/h2-5,12-13,15H,6-11,14H2,1H3
InChIKeyKLZDCPLWSDQZRR-UHFFFAOYSA-N
MW429.98 g/mol
LogP2.93
Rot. Bonds3

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

3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide (PubChem CID 123191728) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide.

Molecular Properties

Compound Name3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
PubChem CID123191728
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
SMILESCn1c(-c2cc(N3CCN(C4CCS(=O)C4)CC3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C21H24ClN5OS/c1-25-19-5-3-2-4-18(19)24-21(25)16-12-20(23-13-17(16)22)27-9-7-26(8-10-27)15-6-11-29(28)14-15/h2-5,12-13,15H,6-11,14H2,1H3
InChIKeyKLZDCPLWSDQZRR-UHFFFAOYSA-N
XLogP2.93
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
The IUPAC name of 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide (CID 123191728) is 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide.
What is the SMILES notation for 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
The canonical SMILES for 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide is Cn1c(-c2cc(N3CCN(C4CCS(=O)C4)CC3)ncc2Cl)nc2ccccc21.
What is the InChIKey of 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
The InChIKey is KLZDCPLWSDQZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-25-19-5-3-2-4-18(19)24-21(25)16-12-20(23-13-17(16)22)27-9-7-26(8-10-27)15-6-11-29(28)14-15/h2-5,12-13,15H,6-11,14H2,1H3.
What are the key properties of 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide?
3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide has a molecular weight of 429.98 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide is sourced from PubChem (CID 123191728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).