3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C21H26N6O5S — CID 91820913

About 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 91820913) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• PubChem CID: 91820913
• Molecular Formula: C21H26N6O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.17
• IUPAC Name: 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• SMILES: Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CCC2NC(=O)c3ccccc3NC2=O)CC1
• InChI: InChI=1S/C21H26N6O5S/c1-13-19(14(2)25-24-13)33(31,32)27-11-9-26(10-12-27)18(28)8-7-17-21(30)22-16-6-4-3-5-15(16)20(29)23-17/h3-6,17H,7-12H2,1-2H3,(H,22,30)(H,23,29)(H,24,25)
• InChIKey: JKIWPXNNCHFYTQ-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 144.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

The IUPAC name of 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 91820913) is 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CCC2NC(=O)c3ccccc3NC2=O)CC1.

What is the InChIKey of 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

The InChIKey is JKIWPXNNCHFYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-13-19(14(2)25-24-13)33(31,32)27-11-9-26(10-12-27)18(28)8-7-17-21(30)22-16-6-4-3-5-15(16)20(29)23-17/h3-6,17H,7-12H2,1-2H3,(H,22,30)(H,23,29)(H,24,25).

What are the key properties of 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?

3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 474.54 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 91820913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).