ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate

C19H24N4O3S2 — CID 8644793

About ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate (PubChem CID 8644793) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
• PubChem CID: 8644793
• Molecular Formula: C19H24N4O3S2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.13
• IUPAC Name: ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1C1CC1
• InChI: InChI=1S/C19H24N4O3S2/c1-2-26-18(25)14-6-3-4-10-22(14)16(24)12-28-19-21-20-17(15-7-5-11-27-15)23(19)13-8-9-13/h5,7,11,13-14H,2-4,6,8-10,12H2,1H3/t14-/m1/s1
• InChIKey: CVEIGKCZJGRXCG-CQSZACIVSA-N
• XLogP: 3.38
• TPSA: 77.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?

The IUPAC name of ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate (CID 8644793) is ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate.

What is the SMILES notation for ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?

The canonical SMILES for ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1C1CC1.

What is the InChIKey of ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?

The InChIKey is CVEIGKCZJGRXCG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-2-26-18(25)14-6-3-4-10-22(14)16(24)12-28-19-21-20-17(15-7-5-11-27-15)23(19)13-8-9-13/h5,7,11,13-14H,2-4,6,8-10,12H2,1H3/t14-/m1/s1.

What are the key properties of ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?

ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 8644793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).