N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide

C23H22ClN3O2S — CID 23609934

IUPACN-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
SMILESCc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22ClN3O2S/c1-14-7-9-18(10-8-14)26-20(28)13-30-23-21(15(2)11-16(3)25-23)22(29)27-19-6-4-5-17(24)12-19/h4-12H,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyYYZUPIBMQIUGQZ-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.64
Rot. Bonds6

About N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide

N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide (PubChem CID 23609934) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
PubChem CID23609934
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC NameN-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
SMILESCc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H22ClN3O2S/c1-14-7-9-18(10-8-14)26-20(28)13-30-23-21(15(2)11-16(3)25-23)22(29)27-19-6-4-5-17(24)12-19/h4-12H,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyYYZUPIBMQIUGQZ-UHFFFAOYSA-N
XLogP5.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
CID 23609883
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 23609826
4,6-dimethyl-N-(4-methylphenyl)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylpyridine-3-carboxamide
CID 40985933
N-(3-chlorophenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 126390491
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 23609825
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 23609729
N-(2-ethoxyphenyl)-4,6-dimethyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 23609909
4,6-dimethyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 23609750
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
CID 45032147
3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22775712
N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
CID 8708537

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide (CID 23609934) is N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide is Cc1ccc(NC(=O)CSc2nc(C)cc(C)c2C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is YYZUPIBMQIUGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-14-7-9-18(10-8-14)26-20(28)13-30-23-21(15(2)11-16(3)25-23)22(29)27-19-6-4-5-17(24)12-19/h4-12H,13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 23609934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).