2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C23H22N4O4S2 — CID 129235781

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

2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235781) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235781
• Molecular Formula: C23H22N4O4S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.11
• IUPAC Name: 2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(Cc2ccc3c(c2)C(O)CC3)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C23H22N4O4S2/c1-14-21(22(29)26-33(2,30)31)25-23(32-14)27(18-8-4-15(12-24)5-9-18)13-16-3-6-17-7-10-20(28)19(17)11-16/h3-6,8-9,11,20,28H,7,10,13H2,1-2H3,(H,26,29)
• InChIKey: DPPQFOLXHWZRBF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235781) is 2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc3c(c2)C(O)CC3)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.

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

The InChIKey is DPPQFOLXHWZRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-14-21(22(29)26-33(2,30)31)25-23(32-14)27(18-8-4-15(12-24)5-9-18)13-16-3-6-17-7-10-20(28)19(17)11-16/h3-6,8-9,11,20,28H,7,10,13H2,1-2H3,(H,26,29).

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

2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).