2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide

C26H29N5O3S2 — CID 129235511

IUPAC2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCN1CCCCC1
InChIInChI=1S/C26H29N5O3S2/c1-20-24(25(32)29-36(33,34)17-16-30-14-6-3-7-15-30)28-26(35-20)31(19-22-8-4-2-5-9-22)23-12-10-21(18-27)11-13-23/h2,4-5,8-13H,3,6-7,14-17,19H2,1H3,(H,29,32)
InChIKeyARPXWJKKQXYCEF-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.21
Rot. Bonds9

About 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide

2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 129235511) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
PubChem CID129235511
Molecular FormulaC26H29N5O3S2
Molecular Weight523.68 g/mol
Exact Mass523.17
IUPAC Name2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCN1CCCCC1
InChIInChI=1S/C26H29N5O3S2/c1-20-24(25(32)29-36(33,34)17-16-30-14-6-3-7-15-30)28-26(35-20)31(19-22-8-4-2-5-9-22)23-12-10-21(18-27)11-13-23/h2,4-5,8-13H,3,6-7,14-17,19H2,1H3,(H,29,32)
InChIKeyARPXWJKKQXYCEF-UHFFFAOYSA-N
XLogP4.21
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354183
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-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354112
2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354094
2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide
CID 129236177
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 135354066
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563
2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235771
2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235481
2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235840
2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 129235751

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide (CID 129235511) is 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCN1CCCCC1.
What is the InChIKey of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ARPXWJKKQXYCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-20-24(25(32)29-36(33,34)17-16-30-14-6-3-7-15-30)28-26(35-20)31(19-22-8-4-2-5-9-22)23-12-10-21(18-27)11-13-23/h2,4-5,8-13H,3,6-7,14-17,19H2,1H3,(H,29,32).
What are the key properties of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).