N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide

C20H25N5O2S — CID 167923212

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide (PubChem CID 167923212) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• PubChem CID: 167923212
• Molecular Formula: C20H25N5O2S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.17
• IUPAC Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• SMILES: C#CCCC1(CCNC(=O)C2CCCCN2C(=O)c2csc(C3CC3)n2)N=N1
• InChI: InChI=1S/C20H25N5O2S/c1-2-3-9-20(23-24-20)10-11-21-17(26)16-6-4-5-12-25(16)19(27)15-13-28-18(22-15)14-7-8-14/h1,13-14,16H,3-12H2,(H,21,26)
• InChIKey: DHORPHIYUMHYKD-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 87.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide (CID 167923212) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide is C#CCCC1(CCNC(=O)C2CCCCN2C(=O)c2csc(C3CC3)n2)N=N1.

What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

The InChIKey is DHORPHIYUMHYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-2-3-9-20(23-24-20)10-11-21-17(26)16-6-4-5-12-25(16)19(27)15-13-28-18(22-15)14-7-8-14/h1,13-14,16H,3-12H2,(H,21,26).

What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 167923212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).