ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate

C23H26N6O4S2 — CID 86696941

About ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 86696941) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 86696941
• Molecular Formula: C23H26N6O4S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.15
• IUPAC Name: ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nsc(C)n2)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC
• InChI: InChI=1S/C23H26N6O4S2/c1-5-17(30)18-16(12-29(27-18)11-14-7-9-15(32-4)10-8-14)19-20(21(31)33-6-2)34-23(25-19)26-22-24-13(3)35-28-22/h7-10,12,17,30H,5-6,11H2,1-4H3,(H,25,26,28)
• InChIKey: DDJBNLPOIAZUBN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate (CID 86696941) is ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nsc(C)n2)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC.

What is the InChIKey of ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate?

The InChIKey is DDJBNLPOIAZUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-5-17(30)18-16(12-29(27-18)11-14-7-9-15(32-4)10-8-14)19-20(21(31)33-6-2)34-23(25-19)26-22-24-13(3)35-28-22/h7-10,12,17,30H,5-6,11H2,1-4H3,(H,25,26,28).

What are the key properties of ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate?

ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).