2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide

C21H23ClN2OS — CID 3661750

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cccnc1SCc1ccccc1Cl
InChIInChI=1S/C21H23ClN2OS/c22-19-11-5-4-9-17(19)15-26-21-18(10-6-13-24-21)20(25)23-14-12-16-7-2-1-3-8-16/h4-7,9-11,13H,1-3,8,12,14-15H2,(H,23,25)
InChIKeySZBDSPZABKSVPH-UHFFFAOYSA-N
MW386.95 g/mol
LogP5.65
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 3661750) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
PubChem CID3661750
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cccnc1SCc1ccccc1Cl
InChIInChI=1S/C21H23ClN2OS/c22-19-11-5-4-9-17(19)15-26-21-18(10-6-13-24-21)20(25)23-14-12-16-7-2-1-3-8-16/h4-7,9-11,13H,1-3,8,12,14-15H2,(H,23,25)
InChIKeySZBDSPZABKSVPH-UHFFFAOYSA-N
XLogP5.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide (CID 3661750) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide is O=C(NCCC1=CCCCC1)c1cccnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is SZBDSPZABKSVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c22-19-11-5-4-9-17(19)15-26-21-18(10-6-13-24-21)20(25)23-14-12-16-7-2-1-3-8-16/h4-7,9-11,13H,1-3,8,12,14-15H2,(H,23,25).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 386.95 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 3661750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).