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

C25H27N5O4S2 — CID 135354183

IUPAC2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C25H27N5O4S2/c1-19-23(24(31)28-36(32,33)16-13-29-11-14-34-15-12-29)27-25(35-19)30(18-21-5-3-2-4-6-21)22-9-7-20(17-26)8-10-22/h2-10H,11-16,18H2,1H3,(H,28,31)
InChIKeyDZHCXWZIRAFKHO-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.05
Rot. Bonds9

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

2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 135354183) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
PubChem CID135354183
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC Name2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C25H27N5O4S2/c1-19-23(24(31)28-36(32,33)16-13-29-11-14-34-15-12-29)27-25(35-19)30(18-21-5-3-2-4-6-21)22-9-7-20(17-26)8-10-22/h2-10H,11-16,18H2,1H3,(H,28,31)
InChIKeyDZHCXWZIRAFKHO-UHFFFAOYSA-N
XLogP3.05
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 129235511
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354112
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-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354094
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563
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
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
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-(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-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide (CID 135354183) is 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCN1CCOCC1.
What is the InChIKey of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DZHCXWZIRAFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-19-23(24(31)28-36(32,33)16-13-29-11-14-34-15-12-29)27-25(35-19)30(18-21-5-3-2-4-6-21)22-9-7-20(17-26)8-10-22/h2-10H,11-16,18H2,1H3,(H,28,31).
What are the key properties of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide?
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135354183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).