2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid

C14H16ClN3O2S — CID 83017273

IUPAC2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(Cl)cc2n1N1CCCCC1
InChIInChI=1S/C14H16ClN3O2S/c15-10-4-5-11-12(8-10)18(17-6-2-1-3-7-17)14(16-11)21-9-13(19)20/h4-5,8H,1-3,6-7,9H2,(H,19,20)
InChIKeyUAYQLRDTUAYSRE-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.99
Rot. Bonds4

About 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid

2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 83017273) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID83017273
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(Cl)cc2n1N1CCCCC1
InChIInChI=1S/C14H16ClN3O2S/c15-10-4-5-11-12(8-10)18(17-6-2-1-3-7-17)14(16-11)21-9-13(19)20/h4-5,8H,1-3,6-7,9H2,(H,19,20)
InChIKeyUAYQLRDTUAYSRE-UHFFFAOYSA-N
XLogP2.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid (CID 83017273) is 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid is O=C(O)CSc1nc2ccc(Cl)cc2n1N1CCCCC1.
What is the InChIKey of 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is UAYQLRDTUAYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-10-4-5-11-12(8-10)18(17-6-2-1-3-7-17)14(16-11)21-9-13(19)20/h4-5,8H,1-3,6-7,9H2,(H,19,20).
What are the key properties of 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid?
2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 325.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-piperidin-1-ylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 83017273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).