2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide

C22H22N4O3S2 — CID 129235563

IUPAC2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H22N4O3S2/c1-15(2)20-19(21(27)25-31(3,28)29)24-22(30-20)26(14-17-7-5-4-6-8-17)18-11-9-16(13-23)10-12-18/h4-12,15H,14H2,1-3H3,(H,25,27)
InChIKeyIVBPRDUTTBRRMN-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.17
Rot. Bonds7

About 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide

2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 129235563) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID129235563
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H22N4O3S2/c1-15(2)20-19(21(27)25-31(3,28)29)24-22(30-20)26(14-17-7-5-4-6-8-17)18-11-9-16(13-23)10-12-18/h4-12,15H,14H2,1-3H3,(H,25,27)
InChIKeyIVBPRDUTTBRRMN-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 129235563) is 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is IVBPRDUTTBRRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-15(2)20-19(21(27)25-31(3,28)29)24-22(30-20)26(14-17-7-5-4-6-8-17)18-11-9-16(13-23)10-12-18/h4-12,15H,14H2,1-3H3,(H,25,27).
What are the key properties of 2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide?
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.17, 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-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).