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

C19H17N5O4S2 — CID 129235782

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

2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235782) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235782
• Molecular Formula: C19H17N5O4S2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.07
• IUPAC Name: 2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(Cc2ncccc2O)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C19H17N5O4S2/c1-12-17(18(26)23-30(2,27)28)22-19(29-12)24(11-15-16(25)4-3-9-21-15)14-7-5-13(10-20)6-8-14/h3-9,25H,11H2,1-2H3,(H,23,26)
• InChIKey: ZUWOLDDNWPRKGV-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 136.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235782) is 2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ncccc2O)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.

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

The InChIKey is ZUWOLDDNWPRKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c1-12-17(18(26)23-30(2,27)28)22-19(29-12)24(11-15-16(25)4-3-9-21-15)14-7-5-13(10-20)6-8-14/h3-9,25H,11H2,1-2H3,(H,23,26).

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

2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).