N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide

C23H28N2O2S — CID 118363989

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C1C=C(CCCSc2ncccc2C(=O)NCC2CC3CCC2C3)C=CC1
InChIInChI=1S/C23H28N2O2S/c26-20-6-1-4-16(14-20)5-3-11-28-23-21(7-2-10-24-23)22(27)25-15-19-13-17-8-9-18(19)12-17/h1-2,4,7,10,14,17-19H,3,5-6,8-9,11-13,15H2,(H,25,27)
InChIKeyFAVYLLIZCOQJDF-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.58
Rot. Bonds8

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide (PubChem CID 118363989) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide
PubChem CID118363989
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C1C=C(CCCSc2ncccc2C(=O)NCC2CC3CCC2C3)C=CC1
InChIInChI=1S/C23H28N2O2S/c26-20-6-1-4-16(14-20)5-3-11-28-23-21(7-2-10-24-23)22(27)25-15-19-13-17-8-9-18(19)12-17/h1-2,4,7,10,14,17-19H,3,5-6,8-9,11-13,15H2,(H,25,27)
InChIKeyFAVYLLIZCOQJDF-UHFFFAOYSA-N
XLogP4.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.58
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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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-hydroxyphenyl)propylsulfanyl]pyridine-3-carboxamide
CID 46908248
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide
CID 46909518
N-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 98365172
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbenzamide
CID 63687523
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-5-chlorobenzamide
CID 113229608
1-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]benzene-1,3-dicarboxamide
CID 98155306
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-2-hydroxybenzamide
CID 55232835
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
N-(cyclohexylmethyl)-2-ethylsulfanylpyridine-3-carboxamide
CID 142230892
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-2-fluorobenzamide
CID 62613246

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide (CID 118363989) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide is O=C1C=C(CCCSc2ncccc2C(=O)NCC2CC3CCC2C3)C=CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide?
The InChIKey is FAVYLLIZCOQJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-20-6-1-4-16(14-20)5-3-11-28-23-21(7-2-10-24-23)22(27)25-15-19-13-17-8-9-18(19)12-17/h1-2,4,7,10,14,17-19H,3,5-6,8-9,11-13,15H2,(H,25,27).
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.58, 8 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-(3-oxocyclohexa-1,5-dien-1-yl)propylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 118363989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).