2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C33H28N4O4S2 — CID 23942676

IUPAC2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1cccc(-c2csc(NC(=O)C(C)Sc3nc(-c4ccccc4)cc(-c4cc(OC)ccc4OC)c3C#N)n2)c1
InChIInChI=1S/C33H28N4O4S2/c1-20(31(38)37-33-36-29(19-42-33)22-11-8-12-23(15-22)39-2)43-32-27(18-34)25(17-28(35-32)21-9-6-5-7-10-21)26-16-24(40-3)13-14-30(26)41-4/h5-17,19-20H,1-4H3,(H,36,37,38)
InChIKeySCTZBWKLDWINMX-UHFFFAOYSA-N
MW608.75 g/mol
LogP7.56
Rot. Bonds10

About 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23942676) has the molecular formula C33H28N4O4S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID23942676
Molecular FormulaC33H28N4O4S2
Molecular Weight608.75 g/mol
Exact Mass608.16
IUPAC Name2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1cccc(-c2csc(NC(=O)C(C)Sc3nc(-c4ccccc4)cc(-c4cc(OC)ccc4OC)c3C#N)n2)c1
InChIInChI=1S/C33H28N4O4S2/c1-20(31(38)37-33-36-29(19-42-33)22-11-8-12-23(15-22)39-2)43-32-27(18-34)25(17-28(35-32)21-9-6-5-7-10-21)26-16-24(40-3)13-14-30(26)41-4/h5-17,19-20H,1-4H3,(H,36,37,38)
InChIKeySCTZBWKLDWINMX-UHFFFAOYSA-N
XLogP7.56
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide with MolForge

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Related Compounds

3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23998412
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-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23772557
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942669
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-acetamidophenyl)sulfanyl-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 18898999
(2S)-2-[[3-cyano-4-(2,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99679820
2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23801757
3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899575

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23942676) is 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3nc(-c4ccccc4)cc(-c4cc(OC)ccc4OC)c3C#N)n2)c1.
What is the InChIKey of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is SCTZBWKLDWINMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O4S2/c1-20(31(38)37-33-36-29(19-42-33)22-11-8-12-23(15-22)39-2)43-32-27(18-34)25(17-28(35-32)21-9-6-5-7-10-21)26-16-24(40-3)13-14-30(26)41-4/h5-17,19-20H,1-4H3,(H,36,37,38).
What are the key properties of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 608.75 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).