N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide

C18H22N4O2S2 — CID 51263705

About N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide

N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide (PubChem CID 51263705) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide
• PubChem CID: 51263705
• Molecular Formula: C18H22N4O2S2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.12
• IUPAC Name: N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide
• SMILES: C=CCn1c(SCC(=O)c2ccc(CCNC(C)=O)s2)nnc1C1CC1
• InChI: InChI=1S/C18H22N4O2S2/c1-3-10-22-17(13-4-5-13)20-21-18(22)25-11-15(24)16-7-6-14(26-16)8-9-19-12(2)23/h3,6-7,13H,1,4-5,8-11H2,2H3,(H,19,23)
• InChIKey: INCOUYGVEPLNQU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide (CID 51263705) is N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide is C=CCn1c(SCC(=O)c2ccc(CCNC(C)=O)s2)nnc1C1CC1.

What is the InChIKey of N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide?

The InChIKey is INCOUYGVEPLNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-3-10-22-17(13-4-5-13)20-21-18(22)25-11-15(24)16-7-6-14(26-16)8-9-19-12(2)23/h3,6-7,13H,1,4-5,8-11H2,2H3,(H,19,23).

What are the key properties of N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide?

N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide is sourced from PubChem (CID 51263705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).