N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide

C16H17N5O2S2 — CID 90502477

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 90502477) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 90502477
• Molecular Formula: C16H17N5O2S2
• Molecular Weight: 375.48 g/mol
• Exact Mass: 375.08
• IUPAC Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
• SMILES: Cn1cnnc1SCCNC(=O)C1(c2cc(-c3cccs3)on2)CC1
• InChI: InChI=1S/C16H17N5O2S2/c1-21-10-18-19-15(21)25-8-6-17-14(22)16(4-5-16)13-9-11(23-20-13)12-3-2-7-24-12/h2-3,7,9-10H,4-6,8H2,1H3,(H,17,22)
• InChIKey: ZIIMTBUWOMMQPP-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.48
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide (CID 90502477) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide is Cn1cnnc1SCCNC(=O)C1(c2cc(-c3cccs3)on2)CC1.

What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide?

The InChIKey is ZIIMTBUWOMMQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-21-10-18-19-15(21)25-8-6-17-14(22)16(4-5-16)13-9-11(23-20-13)12-3-2-7-24-12/h2-3,7,9-10H,4-6,8H2,1H3,(H,17,22).

What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide?

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 90502477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).