1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C23H42N8O2S — CID 163139850

About 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 163139850) has the molecular formula C23H42N8O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• PubChem CID: 163139850
• Molecular Formula: C23H42N8O2S
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.32
• IUPAC Name: 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• SMILES: CN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2C1CCN2CC1CSNN1
• InChI: InChI=1S/C23H42N8O2S/c1-28-18(5-6-21(32)30-12-10-29(11-13-30)20-4-2-3-8-24-20)14-25-23(33)22-19(28)7-9-31(22)15-17-16-34-27-26-17/h17-20,22,24,26-27H,2-16H2,1H3,(H,25,33)
• InChIKey: BLAXDUKLOFLTDJ-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 95.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The IUPAC name of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 163139850) is 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

What is the SMILES notation for 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The canonical SMILES for 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2C1CCN2CC1CSNN1.

What is the InChIKey of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The InChIKey is BLAXDUKLOFLTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N8O2S/c1-28-18(5-6-21(32)30-12-10-29(11-13-30)20-4-2-3-8-24-20)14-25-23(33)22-19(28)7-9-31(22)15-17-16-34-27-26-17/h17-20,22,24,26-27H,2-16H2,1H3,(H,25,33).

What are the key properties of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 494.71 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 163139850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).