N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

C24H22N6O3S2 — CID 76902784

IUPACN-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
SMILESCOc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)Nc2ccc(CC(N)=O)cc2)cc1
InChIInChI=1S/C24H22N6O3S2/c1-30-14-26-29-24(30)35-21-12-11-19(34-18-9-7-17(33-2)8-10-18)22(28-21)23(32)27-16-5-3-15(4-6-16)13-20(25)31/h3-12,14H,13H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyQJLJHEHZIYYZQY-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.80
Rot. Bonds9

About N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (PubChem CID 76902784) has the molecular formula C24H22N6O3S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
PubChem CID76902784
Molecular FormulaC24H22N6O3S2
Molecular Weight506.61 g/mol
Exact Mass506.12
IUPAC NameN-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
SMILESCOc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)Nc2ccc(CC(N)=O)cc2)cc1
InChIInChI=1S/C24H22N6O3S2/c1-30-14-26-29-24(30)35-21-12-11-19(34-18-9-7-17(33-2)8-10-18)22(28-21)23(32)27-16-5-3-15(4-6-16)13-20(25)31/h3-12,14H,13H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyQJLJHEHZIYYZQY-UHFFFAOYSA-N
XLogP3.80
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 157366502
ethyl 2-[2-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 76901080
5-(methoxymethyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]furan-2-carboxamide
CID 78835799
3-(4-fluorophenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 90240998
3-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
CID 25067003
3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
CID 25066797
N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]sulfanylpyridine-2-carboxamide
CID 25066601
[(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143825193
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55501140
2-(4-chlorophenoxy)-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
CID 55473008
N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide
CID 163621391
ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55493848

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (CID 76902784) is N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide is COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)Nc2ccc(CC(N)=O)cc2)cc1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
The InChIKey is QJLJHEHZIYYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S2/c1-30-14-26-29-24(30)35-21-12-11-19(34-18-9-7-17(33-2)8-10-18)22(28-21)23(32)27-16-5-3-15(4-6-16)13-20(25)31/h3-12,14H,13H2,1-2H3,(H2,25,31)(H,27,32).
What are the key properties of N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 76902784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).