ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

C20H27N5O3S2 — CID 42950982

About ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 42950982) has the molecular formula C20H27N5O3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
• PubChem CID: 42950982
• Molecular Formula: C20H27N5O3S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.16
• IUPAC Name: ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
• SMILES: CCOC(=O)C(C(=O)CSc1nnc(N2CCCCC2)n1C1CC1)c1nc(C)cs1
• InChI: InChI=1S/C20H27N5O3S2/c1-3-28-18(27)16(17-21-13(2)11-29-17)15(26)12-30-20-23-22-19(25(20)14-7-8-14)24-9-5-4-6-10-24/h11,14,16H,3-10,12H2,1-2H3
• InChIKey: JWOOIEGIPPJKJE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 90.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

The IUPAC name of ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (CID 42950982) is ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

What is the SMILES notation for ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

The canonical SMILES for ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)C(C(=O)CSc1nnc(N2CCCCC2)n1C1CC1)c1nc(C)cs1.

What is the InChIKey of ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

The InChIKey is JWOOIEGIPPJKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S2/c1-3-28-18(27)16(17-21-13(2)11-29-17)15(26)12-30-20-23-22-19(25(20)14-7-8-14)24-9-5-4-6-10-24/h11,14,16H,3-10,12H2,1-2H3.

What are the key properties of ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 449.60 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 42950982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).