N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C22H36N6O2S — CID 22513414

About N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 22513414) has the molecular formula C22H36N6O2S and a molecular weight of 448.64 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 22513414
• Molecular Formula: C22H36N6O2S
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.26
• IUPAC Name: N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: CN(CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)C1CCCCC1
• InChI: InChI=1S/C22H36N6O2S/c1-26(18-7-3-2-4-8-18)13-6-12-23-20(30)17-10-15-27(16-11-17)21-24-25-22(31-21)28-14-5-9-19(28)29/h17-18H,2-16H2,1H3,(H,23,30)
• InChIKey: XOHWMWYTKUQRPR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 22513414) is N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CN(CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)C1CCCCC1.

What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is XOHWMWYTKUQRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2S/c1-26(18-7-3-2-4-8-18)13-6-12-23-20(30)17-10-15-27(16-11-17)21-24-25-22(31-21)28-14-5-9-19(28)29/h17-18H,2-16H2,1H3,(H,23,30).

What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 448.64 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclohexyl(methyl)amino]propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 22513414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).