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

C24H30N2O2S — CID 172721457

IUPAC4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESCOc1cccc(CCCSc2nccc(CC3CC4CCC3C4)c2C(N)=O)c1
InChIInChI=1S/C24H30N2O2S/c1-28-21-6-2-4-16(14-21)5-3-11-29-24-22(23(25)27)19(9-10-26-24)15-20-13-17-7-8-18(20)12-17/h2,4,6,9-10,14,17-18,20H,3,5,7-8,11-13,15H2,1H3,(H2,25,27)
InChIKeyGOLHNDLCSDZWFU-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.89
Rot. Bonds9

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

4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide (PubChem CID 172721457) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide
PubChem CID172721457
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESCOc1cccc(CCCSc2nccc(CC3CC4CCC3C4)c2C(N)=O)c1
InChIInChI=1S/C24H30N2O2S/c1-28-21-6-2-4-16(14-21)5-3-11-29-24-22(23(25)27)19(9-10-26-24)15-20-13-17-7-8-18(20)12-17/h2,4,6,9-10,14,17-18,20H,3,5,7-8,11-13,15H2,1H3,(H2,25,27)
InChIKeyGOLHNDLCSDZWFU-UHFFFAOYSA-N
XLogP4.89
TPSA65.21 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 ≤ 54.89
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

[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18558224
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923720
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
3-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]pyrazine-2-carboxamide
CID 136530088
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
ethyl (2E)-2-hydroxyimino-5-(3-methoxyphenyl)pentanoate
CID 18370792
N-[2-(hydroxymethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 103798501
4-(cyclopentylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109204211
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23992407
(2R,4R)-4-hydroxy-1-[3-(3-methoxyphenyl)propyl]pyrrolidine-2-carboxamide
CID 97216797
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide (CID 172721457) is 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide is COc1cccc(CCCSc2nccc(CC3CC4CCC3C4)c2C(N)=O)c1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
The InChIKey is GOLHNDLCSDZWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-28-21-6-2-4-16(14-21)5-3-11-29-24-22(23(25)27)19(9-10-26-24)15-20-13-17-7-8-18(20)12-17/h2,4,6,9-10,14,17-18,20H,3,5,7-8,11-13,15H2,1H3,(H2,25,27).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide?
4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3-methoxyphenyl)propylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 172721457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).