methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate

C21H24N8O4S — CID 25224347

About methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate

methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate (PubChem CID 25224347) has the molecular formula C21H24N8O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
• PubChem CID: 25224347
• Molecular Formula: C21H24N8O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.16
• IUPAC Name: methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2CC[C@@H](NC(=O)c3cc(C#N)c(C)[nH]3)[C@@H](OC)C2)nc1-c1ncnn1C
• InChI: InChI=1S/C21H24N8O4S/c1-11-12(8-22)7-14(25-11)19(30)26-13-5-6-29(9-15(13)32-3)21-27-16(17(34-21)20(31)33-4)18-23-10-24-28(18)2/h7,10,13,15,25H,5-6,9H2,1-4H3,(H,26,30)/t13-,15+/m1/s1
• InChIKey: QOJHMVUKPGSHRI-HIFRSBDPSA-N
• XLogP: 1.26
• TPSA: 151.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate (CID 25224347) is methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CC[C@@H](NC(=O)c3cc(C#N)c(C)[nH]3)[C@@H](OC)C2)nc1-c1ncnn1C.

What is the InChIKey of methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

The InChIKey is QOJHMVUKPGSHRI-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H24N8O4S/c1-11-12(8-22)7-14(25-11)19(30)26-13-5-6-29(9-15(13)32-3)21-27-16(17(34-21)20(31)33-4)18-23-10-24-28(18)2/h7,10,13,15,25H,5-6,9H2,1-4H3,(H,26,30)/t13-,15+/m1/s1.

What are the key properties of methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate?

methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,4R)-4-[(4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25224347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).