ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate

C22H29N5O3S — CID 30880522

About ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 30880522) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
• PubChem CID: 30880522
• Molecular Formula: C22H29N5O3S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.20
• IUPAC Name: ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN([C@@H](c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1
• InChI: InChI=1S/C22H29N5O3S/c1-5-30-22(29)26-12-10-25(11-13-26)18(17-8-6-16(7-9-17)14(2)3)19-20(28)27-21(31-19)23-15(4)24-27/h6-9,14,18,28H,5,10-13H2,1-4H3/t18-/m0/s1
• InChIKey: QVPQZNOBNQEQRG-SFHVURJKSA-N
• XLogP: 3.79
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate (CID 30880522) is ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1.

What is the InChIKey of ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?

The InChIKey is QVPQZNOBNQEQRG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-5-30-22(29)26-12-10-25(11-13-26)18(17-8-6-16(7-9-17)14(2)3)19-20(28)27-21(31-19)23-15(4)24-27/h6-9,14,18,28H,5,10-13H2,1-4H3/t18-/m0/s1.

What are the key properties of ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?

ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 30880522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).