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

C18H16N4O4S2 — CID 129235481

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

2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235481) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235481
• Molecular Formula: C18H16N4O4S2
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.06
• IUPAC Name: 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(Cc2ccco2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C18H16N4O4S2/c1-12-16(17(23)21-28(2,24)25)20-18(27-12)22(11-15-4-3-9-26-15)14-7-5-13(10-19)6-8-14/h3-9H,11H2,1-2H3,(H,21,23)
• InChIKey: XGCAGGJEFISLEF-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235481) is 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccco2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.

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

The InChIKey is XGCAGGJEFISLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-12-16(17(23)21-28(2,24)25)20-18(27-12)22(11-15-4-3-9-26-15)14-7-5-13(10-19)6-8-14/h3-9H,11H2,1-2H3,(H,21,23).

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

2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).