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

C22H20N4O3S2 — CID 129235929

IUPAC2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H20N4O3S2/c1-15-20(21(27)25-31(28,29)19-11-12-19)24-22(30-15)26(14-17-5-3-2-4-6-17)18-9-7-16(13-23)8-10-18/h2-10,19H,11-12,14H2,1H3,(H,25,27)
InChIKeyYIBRZZISRAJWLA-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.88
Rot. Bonds7

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

2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 129235929) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID129235929
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H20N4O3S2/c1-15-20(21(27)25-31(28,29)19-11-12-19)24-22(30-15)26(14-17-5-3-2-4-6-17)18-9-7-16(13-23)8-10-18/h2-10,19H,11-12,14H2,1H3,(H,25,27)
InChIKeyYIBRZZISRAJWLA-UHFFFAOYSA-N
XLogP3.88
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide (CID 129235929) is 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is YIBRZZISRAJWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-15-20(21(27)25-31(28,29)19-11-12-19)24-22(30-15)26(14-17-5-3-2-4-6-17)18-9-7-16(13-23)8-10-18/h2-10,19H,11-12,14H2,1H3,(H,25,27).
What are the key properties of 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide?
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).