N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide

C12H16ClN3OS — CID 114627925

IUPACN-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3OS/c13-11-2-1-9(7-15-11)16-12(17)8-18-10-3-5-14-6-4-10/h1-2,7,10,14H,3-6,8H2,(H,16,17)
InChIKeyQVHHBLMZDNATFT-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.16
Rot. Bonds4

About N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide

N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide (PubChem CID 114627925) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide
PubChem CID114627925
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC NameN-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide
SMILESO=C(CSC1CCNCC1)Nc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3OS/c13-11-2-1-9(7-15-11)16-12(17)8-18-10-3-5-14-6-4-10/h1-2,7,10,14H,3-6,8H2,(H,16,17)
InChIKeyQVHHBLMZDNATFT-UHFFFAOYSA-N
XLogP2.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide (CID 114627925) is N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide is O=C(CSC1CCNCC1)Nc1ccc(Cl)nc1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide?
The InChIKey is QVHHBLMZDNATFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c13-11-2-1-9(7-15-11)16-12(17)8-18-10-3-5-14-6-4-10/h1-2,7,10,14H,3-6,8H2,(H,16,17).
What are the key properties of N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide?
N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide has a molecular weight of 285.80 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide is sourced from PubChem (CID 114627925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).