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

C26H22N4O2S2 — CID 23772557

IUPAC2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)C(C)Sc3nc(-c4ccc(C)cc4)ccc3C#N)n2)cc1
InChIInChI=1S/C26H22N4O2S2/c1-16-4-6-18(7-5-16)22-13-10-20(14-27)25(28-22)34-17(2)24(31)30-26-29-23(15-33-26)19-8-11-21(32-3)12-9-19/h4-13,15,17H,1-3H3,(H,29,30,31)
InChIKeyHAGOGILUVUWWKQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.18
Rot. Bonds7

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

2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23772557) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID23772557
Molecular FormulaC26H22N4O2S2
Molecular Weight486.62 g/mol
Exact Mass486.12
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2csc(NC(=O)C(C)Sc3nc(-c4ccc(C)cc4)ccc3C#N)n2)cc1
InChIInChI=1S/C26H22N4O2S2/c1-16-4-6-18(7-5-16)22-13-10-20(14-27)25(28-22)34-17(2)24(31)30-26-29-23(15-33-26)19-8-11-21(32-3)12-9-19/h4-13,15,17H,1-3H3,(H,29,30,31)
InChIKeyHAGOGILUVUWWKQ-UHFFFAOYSA-N
XLogP6.18
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942669
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-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23801754
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-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23914746
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 23886679
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23743382
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 23774888
2-(4-aminophenyl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19629818
4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23858840
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 23742412
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269793

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23772557) is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2csc(NC(=O)C(C)Sc3nc(-c4ccc(C)cc4)ccc3C#N)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is HAGOGILUVUWWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c1-16-4-6-18(7-5-16)22-13-10-20(14-27)25(28-22)34-17(2)24(31)30-26-29-23(15-33-26)19-8-11-21(32-3)12-9-19/h4-13,15,17H,1-3H3,(H,29,30,31).
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 486.62 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23772557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).