N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide

C24H30N2O2S — CID 46909518

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCCSc2ncccc2C(=O)NCC2CC3CCC2C3)cc1
InChIInChI=1S/C24H30N2O2S/c1-28-21-10-7-17(8-11-21)4-3-13-29-24-22(5-2-12-25-24)23(27)26-16-20-15-18-6-9-19(20)14-18/h2,5,7-8,10-12,18-20H,3-4,6,9,13-16H2,1H3,(H,26,27)
InChIKeyDBBZKTKSYNNSEF-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.98
Rot. Bonds9

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide (PubChem CID 46909518) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide
PubChem CID46909518
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCCSc2ncccc2C(=O)NCC2CC3CCC2C3)cc1
InChIInChI=1S/C24H30N2O2S/c1-28-21-10-7-17(8-11-21)4-3-13-29-24-22(5-2-12-25-24)23(27)26-16-20-15-18-6-9-19(20)14-18/h2,5,7-8,10-12,18-20H,3-4,6,9,13-16H2,1H3,(H,26,27)
InChIKeyDBBZKTKSYNNSEF-UHFFFAOYSA-N
XLogP4.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide (CID 46909518) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide is COc1ccc(CCCSc2ncccc2C(=O)NCC2CC3CCC2C3)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The InChIKey is DBBZKTKSYNNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-28-21-10-7-17(8-11-21)4-3-13-29-24-22(5-2-12-25-24)23(27)26-16-20-15-18-6-9-19(20)14-18/h2,5,7-8,10-12,18-20H,3-4,6,9,13-16H2,1H3,(H,26,27).
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46909518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).