2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C22H22N4O3S2 — CID 129235632

IUPAC2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCCC(c1ccccc1)N(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1
InChIInChI=1S/C22H22N4O3S2/c1-4-19(17-8-6-5-7-9-17)26(18-12-10-16(14-23)11-13-18)22-24-20(15(2)30-22)21(27)25-31(3,28)29/h5-13,19H,4H2,1-3H3,(H,25,27)
InChIKeyGPHPHYWIGWCXHK-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235632) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129235632
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCCC(c1ccccc1)N(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1
InChIInChI=1S/C22H22N4O3S2/c1-4-19(17-8-6-5-7-9-17)26(18-12-10-16(14-23)11-13-18)22-24-20(15(2)30-22)21(27)25-31(3,28)29/h5-13,19H,4H2,1-3H3,(H,25,27)
InChIKeyGPHPHYWIGWCXHK-UHFFFAOYSA-N
XLogP4.30
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235632) is 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is CCC(c1ccccc1)N(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1.
What is the InChIKey of 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is GPHPHYWIGWCXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-4-19(17-8-6-5-7-9-17)26(18-12-10-16(14-23)11-13-18)22-24-20(15(2)30-22)21(27)25-31(3,28)29/h5-13,19H,4H2,1-3H3,(H,25,27).
What are the key properties of 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).