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

C49H47N11O5S2 — CID 163924611

IUPAC6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC(=O)c1c(=O)c2ccc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12.Cc1cnc(C(=O)NC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1
InChIInChI=1S/C27H25N7O3S.C22H22N4O2S/c1-16-14-29-18(15-28-16)25(36)31-26(37)22-23(35)17-8-9-21(33-11-5-10-32(2)12-13-33)30-24(17)34-19-6-3-4-7-20(19)38-27(22)34;1-14(27)19-20(28)15-8-9-18(25-11-5-10-24(2)12-13-25)23-21(15)26-16-6-3-4-7-17(16)29-22(19)26/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,31,36,37);3-4,6-9H,5,10-13H2,1-2H3
InChIKeyRDIWTWBQCWLSRY-UHFFFAOYSA-N
MW934.12 g/mol
LogP6.28
Rot. Bonds5

About 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 163924611) has the molecular formula C49H47N11O5S2 and a molecular weight of 934.12 g/mol. Its IUPAC name is 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID163924611
Molecular FormulaC49H47N11O5S2
Molecular Weight934.12 g/mol
Exact Mass933.32
IUPAC Name6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC(=O)c1c(=O)c2ccc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12.Cc1cnc(C(=O)NC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1
InChIInChI=1S/C27H25N7O3S.C22H22N4O2S/c1-16-14-29-18(15-28-16)25(36)31-26(37)22-23(35)17-8-9-21(33-11-5-10-32(2)12-13-33)30-24(17)34-19-6-3-4-7-20(19)38-27(22)34;1-14(27)19-20(28)15-8-9-18(25-11-5-10-24(2)12-13-25)23-21(15)26-16-6-3-4-7-17(16)29-22(19)26/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,31,36,37);3-4,6-9H,5,10-13H2,1-2H3
InChIKeyRDIWTWBQCWLSRY-UHFFFAOYSA-N
XLogP6.28
TPSA170.72 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.12
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 163924611) is 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is CC(=O)c1c(=O)c2ccc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12.Cc1cnc(C(=O)NC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.
What is the InChIKey of 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is RDIWTWBQCWLSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S.C22H22N4O2S/c1-16-14-29-18(15-28-16)25(36)31-26(37)22-23(35)17-8-9-21(33-11-5-10-32(2)12-13-33)30-24(17)34-19-6-3-4-7-20(19)38-27(22)34;1-14(27)19-20(28)15-8-9-18(25-11-5-10-24(2)12-13-25)23-21(15)26-16-6-3-4-7-17(16)29-22(19)26/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,31,36,37);3-4,6-9H,5,10-13H2,1-2H3.
What are the key properties of 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 934.12 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(4-methyl-1,4-diazepan-1-yl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one;2-(4-methyl-1,4-diazepan-1-yl)-N-(5-methylpyrazine-2-carbonyl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 163924611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).