10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C25H28ClN5O5S — CID 11512270

About 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11512270) has the molecular formula C25H28ClN5O5S and a molecular weight of 546.05 g/mol. Its IUPAC name is 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

• Compound Name: 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• PubChem CID: 11512270
• Molecular Formula: C25H28ClN5O5S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.15
• IUPAC Name: 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• SMILES: Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(C4CCCC4)CC3=O)cc1CS2(=O)=O
• InChI: InChI=1S/C25H28ClN5O5S/c1-14-8-15(24(33)29-25(27)28)10-20-22(14)36-23-16(13-37(20,34)35)9-18(11-19(23)26)31-7-6-30(12-21(31)32)17-4-2-3-5-17/h8-11,17H,2-7,12-13H2,1H3,(H4,27,28,29,33)
• InChIKey: YVBRCFCJOWBGAV-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 148.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The IUPAC name of 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11512270) is 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

What is the SMILES notation for 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The canonical SMILES for 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(C4CCCC4)CC3=O)cc1CS2(=O)=O.

What is the InChIKey of 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The InChIKey is YVBRCFCJOWBGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S/c1-14-8-15(24(33)29-25(27)28)10-20-22(14)36-23-16(13-37(20,34)35)9-18(11-19(23)26)31-7-6-30(12-21(31)32)17-4-2-3-5-17/h8-11,17H,2-7,12-13H2,1H3,(H4,27,28,29,33).

What are the key properties of 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 546.05 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-8-(4-cyclopentyl-2-oxopiperazin-1-yl)-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11512270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).