2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C22H35N7O2S — CID 95064376

About 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 95064376) has the molecular formula C22H35N7O2S and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 95064376
• Molecular Formula: C22H35N7O2S
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.26
• IUPAC Name: 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: CCCN1CCN(CCCNC(=O)c2cc(=O)nc3sc(N4CCC[C@H](C)C4)nn23)CC1
• InChI: InChI=1S/C22H35N7O2S/c1-3-8-26-11-13-27(14-12-26)9-5-7-23-20(31)18-15-19(30)24-21-29(18)25-22(32-21)28-10-4-6-17(2)16-28/h15,17H,3-14,16H2,1-2H3,(H,23,31)/t17-/m0/s1
• InChIKey: QYUIEUFGBFZMST-KRWDZBQOSA-N
• XLogP: 1.53
• TPSA: 86.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 95064376) is 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CCCN1CCN(CCCNC(=O)c2cc(=O)nc3sc(N4CCC[C@H](C)C4)nn23)CC1.

What is the InChIKey of 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The InChIKey is QYUIEUFGBFZMST-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H35N7O2S/c1-3-8-26-11-13-27(14-12-26)9-5-7-23-20(31)18-15-19(30)24-21-29(18)25-22(32-21)28-10-4-6-17(2)16-28/h15,17H,3-14,16H2,1-2H3,(H,23,31)/t17-/m0/s1.

What are the key properties of 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 461.64 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 95064376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).