(2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C24H39N7O2S — CID 92750437

About (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 92750437) has the molecular formula C24H39N7O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 92750437
• Molecular Formula: C24H39N7O2S
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.29
• IUPAC Name: (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCCCN1CCN(C2CCCCC2)CC1)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1
• InChI: InChI=1S/C24H39N7O2S/c32-21-10-5-14-31(21)24-27-26-23(34-24)30-13-4-9-20(30)22(33)25-11-6-12-28-15-17-29(18-16-28)19-7-2-1-3-8-19/h19-20H,1-18H2,(H,25,33)/t20-/m0/s1
• InChIKey: BPSMDXYJGLSREO-FQEVSTJZSA-N
• XLogP: 2.09
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	2.09
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 (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 92750437) is (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is O=C(NCCCN1CCN(C2CCCCC2)CC1)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1.

What is the InChIKey of (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is BPSMDXYJGLSREO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H39N7O2S/c32-21-10-5-14-31(21)24-27-26-23(34-24)30-13-4-9-20(30)22(33)25-11-6-12-28-15-17-29(18-16-28)19-7-2-1-3-8-19/h19-20H,1-18H2,(H,25,33)/t20-/m0/s1.

What are the key properties of (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92750437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).