2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C32H35N7O2S — CID 25257097

About 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 25257097) has the molecular formula C32H35N7O2S and a molecular weight of 581.75 g/mol. Its IUPAC name is 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
• PubChem CID: 25257097
• Molecular Formula: C32H35N7O2S
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.26
• IUPAC Name: 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
• SMILES: Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C5CCCCC5)CC4)nc3n3c2sc2ccccc23)cn1
• InChI: InChI=1S/C32H35N7O2S/c1-21-18-34-22(19-33-21)20-35-31(41)28-29(40)24-12-13-27(36-30(24)39-25-10-5-6-11-26(25)42-32(28)39)38-15-7-14-37(16-17-38)23-8-3-2-4-9-23/h5-6,10-13,18-19,23H,2-4,7-9,14-17,20H2,1H3,(H,35,41)
• InChIKey: OZRSZZOPWATMTL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?

The IUPAC name of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 25257097) is 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

What is the SMILES notation for 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?

The canonical SMILES for 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C5CCCCC5)CC4)nc3n3c2sc2ccccc23)cn1.

What is the InChIKey of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?

The InChIKey is OZRSZZOPWATMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2S/c1-21-18-34-22(19-33-21)20-35-31(41)28-29(40)24-12-13-27(36-30(24)39-25-10-5-6-11-26(25)42-32(28)39)38-15-7-14-37(16-17-38)23-8-3-2-4-9-23/h5-6,10-13,18-19,23H,2-4,7-9,14-17,20H2,1H3,(H,35,41).

What are the key properties of 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?

2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 581.75 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 25257097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).