2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C27H22N6O2S2 — CID 23801757

IUPAC2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccccc1-c1csc(NC(=O)C(C)Sc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)n1
InChIInChI=1S/C27H22N6O2S2/c1-15-8-10-17(11-9-15)23-19(12-28)24(30)32-26(20(23)13-29)37-16(2)25(34)33-27-31-21(14-36-27)18-6-4-5-7-22(18)35-3/h4-11,14,16H,1-3H3,(H2,30,32)(H,31,33,34)
InChIKeyYIQSNKWCFIXQDX-UHFFFAOYSA-N
MW526.65 g/mol
LogP5.63
Rot. Bonds7

About 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23801757) has the molecular formula C27H22N6O2S2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID23801757
Molecular FormulaC27H22N6O2S2
Molecular Weight526.65 g/mol
Exact Mass526.12
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccccc1-c1csc(NC(=O)C(C)Sc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)n1
InChIInChI=1S/C27H22N6O2S2/c1-15-8-10-17(11-9-15)23-19(12-28)24(30)32-26(20(23)13-29)37-16(2)25(34)33-27-31-21(14-36-27)18-6-4-5-7-22(18)35-3/h4-11,14,16H,1-3H3,(H2,30,32)(H,31,33,34)
InChIKeyYIQSNKWCFIXQDX-UHFFFAOYSA-N
XLogP5.63
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23772531
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23743405
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23886678
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942676
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 23998359
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23970597
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23772557
3,6-diamino-5-cyano-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 21232473
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23889419
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23772536
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 3165455
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 7121115

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23801757) is 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccccc1-c1csc(NC(=O)C(C)Sc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)n1.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is YIQSNKWCFIXQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S2/c1-15-8-10-17(11-9-15)23-19(12-28)24(30)32-26(20(23)13-29)37-16(2)25(34)33-27-31-21(14-36-27)18-6-4-5-7-22(18)35-3/h4-11,14,16H,1-3H3,(H2,30,32)(H,31,33,34).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 526.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23801757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).