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

C23H24N4O4S2 — CID 129235840

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

2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235840) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235840
• Molecular Formula: C23H24N4O4S2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.12
• IUPAC Name: 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(Cc2cccc(OC(C)C)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C23H24N4O4S2/c1-15(2)31-20-7-5-6-18(12-20)14-27(19-10-8-17(13-24)9-11-19)23-25-21(16(3)32-23)22(28)26-33(4,29)30/h5-12,15H,14H2,1-4H3,(H,26,28)
• InChIKey: IRQRFNMEELPDMS-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235840) is 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2cccc(OC(C)C)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.

What is the InChIKey of 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The InChIKey is IRQRFNMEELPDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-15(2)31-20-7-5-6-18(12-20)14-27(19-10-8-17(13-24)9-11-19)23-25-21(16(3)32-23)22(28)26-33(4,29)30/h5-12,15H,14H2,1-4H3,(H,26,28).

What are the key properties of 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).