2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide

C21H25N3O2S — CID 24965323

IUPAC2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide
SMILESNC(=O)c1cccc(CCSc2ncccc2C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H25N3O2S/c22-19(25)16-7-4-6-15(14-16)11-13-27-21-18(10-5-12-23-21)20(26)24-17-8-2-1-3-9-17/h4-7,10,12,14,17H,1-3,8-9,11,13H2,(H2,22,25)(H,24,26)
InChIKeyBSCXSYGUEQWZCL-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.58
Rot. Bonds7

About 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide

2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide (PubChem CID 24965323) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide
PubChem CID24965323
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide
SMILESNC(=O)c1cccc(CCSc2ncccc2C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H25N3O2S/c22-19(25)16-7-4-6-15(14-16)11-13-27-21-18(10-5-12-23-21)20(26)24-17-8-2-1-3-9-17/h4-7,10,12,14,17H,1-3,8-9,11,13H2,(H2,22,25)(H,24,26)
InChIKeyBSCXSYGUEQWZCL-UHFFFAOYSA-N
XLogP3.58
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide?
The IUPAC name of 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide (CID 24965323) is 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide is NC(=O)c1cccc(CCSc2ncccc2C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide?
The InChIKey is BSCXSYGUEQWZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c22-19(25)16-7-4-6-15(14-16)11-13-27-21-18(10-5-12-23-21)20(26)24-17-8-2-1-3-9-17/h4-7,10,12,14,17H,1-3,8-9,11,13H2,(H2,22,25)(H,24,26).
What are the key properties of 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide?
2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-carbamoylphenyl)ethylsulfanyl]-N-cyclohexylpyridine-3-carboxamide is sourced from PubChem (CID 24965323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).