2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

C23H24N4O3S2 — CID 155027844

IUPAC2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCOCC(CN(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)=O)c(C)s1)c1ccccc1
InChIInChI=1S/C23H24N4O3S2/c1-16-21(22(28)26-32(3)29)25-23(31-16)27(20-11-9-17(13-24)10-12-20)14-19(15-30-2)18-7-5-4-6-8-18/h4-12,19H,14-15H2,1-3H3,(H,26,28)
InChIKeyCQASFBLEXZEXMP-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.91
Rot. Bonds9

About 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (PubChem CID 155027844) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
PubChem CID155027844
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCOCC(CN(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)=O)c(C)s1)c1ccccc1
InChIInChI=1S/C23H24N4O3S2/c1-16-21(22(28)26-32(3)29)25-23(31-16)27(20-11-9-17(13-24)10-12-20)14-19(15-30-2)18-7-5-4-6-8-18/h4-12,19H,14-15H2,1-3H3,(H,26,28)
InChIKeyCQASFBLEXZEXMP-UHFFFAOYSA-N
XLogP3.91
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326811
2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326616
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
2-[4-cyano-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326567
2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235632
2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236136
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938
2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027834
2-[4-cyano-N-(2-thiophen-2-ylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236062

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (CID 155027844) is 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is COCC(CN(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)=O)c(C)s1)c1ccccc1.
What is the InChIKey of 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The InChIKey is CQASFBLEXZEXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-16-21(22(28)26-32(3)29)25-23(31-16)27(20-11-9-17(13-24)10-12-20)14-19(15-30-2)18-7-5-4-6-8-18/h4-12,19H,14-15H2,1-3H3,(H,26,28).
What are the key properties of 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155027844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).