2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C75H78FN17O7S3 — CID 160705927

About 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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 160705927) has the molecular formula C75H78FN17O7S3 and a molecular weight of 1444.76 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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: 160705927
• Molecular Formula: C75H78FN17O7S3
• Molecular Weight: 1444.76 g/mol
• Exact Mass: 1443.54
• IUPAC Name: 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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: COCCNC(=O)c1c(=O)c2ccc(N3CCCNCC3)nc2n2c1sc1ccccc12.Cc1cnc(CNC(=O)c2c(=O)c3cc(F)c(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=C(c1c(=O)c2ccc(N3CCCNCC3)nc2n2c1sc1ccccc12)N1CCCCC1
• InChI: InChI=1S/C27H26FN7O2S.C25H27N5O2S.C23H25N5O3S/c1-16-13-30-17(14-29-16)15-31-26(37)22-23(36)18-12-19(28)25(34-9-5-8-33(2)10-11-34)32-24(18)35-20-6-3-4-7-21(20)38-27(22)35;31-22-17-9-10-20(28-15-6-11-26-12-16-28)27-23(17)30-18-7-2-3-8-19(18)33-25(30)21(22)24(32)29-13-4-1-5-14-29;1-31-14-11-25-22(30)19-20(29)15-7-8-18(27-12-4-9-24-10-13-27)26-21(15)28-16-5-2-3-6-17(16)32-23(19)28/h3-4,6-7,12-14H,5,8-11,15H2,1-2H3,(H,31,37);2-3,7-10,26H,1,4-6,11-16H2;2-3,5-8,24H,4,9-14H2,1H3,(H,25,30)
• InChIKey: RRFOHXGQNBNHLQ-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 253.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.76
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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 160705927) is 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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 COCCNC(=O)c1c(=O)c2ccc(N3CCCNCC3)nc2n2c1sc1ccccc12.Cc1cnc(CNC(=O)c2c(=O)c3cc(F)c(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.O=C(c1c(=O)c2ccc(N3CCCNCC3)nc2n2c1sc1ccccc12)N1CCCCC1.

What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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 RRFOHXGQNBNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2S.C25H27N5O2S.C23H25N5O3S/c1-16-13-30-17(14-29-16)15-31-26(37)22-23(36)18-12-19(28)25(34-9-5-8-33(2)10-11-34)32-24(18)35-20-6-3-4-7-21(20)38-27(22)35;31-22-17-9-10-20(28-15-6-11-26-12-16-28)27-23(17)30-18-7-2-3-8-19(18)33-25(30)21(22)24(32)29-13-4-1-5-14-29;1-31-14-11-25-22(30)19-20(29)15-7-8-18(27-12-4-9-24-10-13-27)26-21(15)28-16-5-2-3-6-17(16)32-23(19)28/h3-4,6-7,12-14H,5,8-11,15H2,1-2H3,(H,31,37);2-3,7-10,26H,1,4-6,11-16H2;2-3,5-8,24H,4,9-14H2,1H3,(H,25,30).

What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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 1444.76 g/mol, XLogP of 9.10, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(1,4-diazepan-1-yl)-6-(piperidine-1-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;3-fluoro-2-(4-methyl-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 160705927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).