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

C27H27N7O3S — CID 146252508

IUPACN-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(C(O)NC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1
InChIInChI=1S/C27H27N7O3S/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/h3-4,6-9,14-15,25,36H,5,10-13H2,1-2H3,(H,31,37)
InChIKeyBOPMMGLMIUZHDI-UHFFFAOYSA-N
MW529.63 g/mol
LogP2.72
Rot. Bonds4

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

N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 146252508) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound NameN-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID146252508
Molecular FormulaC27H27N7O3S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC NameN-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(C(O)NC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1
InChIInChI=1S/C27H27N7O3S/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/h3-4,6-9,14-15,25,36H,5,10-13H2,1-2H3,(H,31,37)
InChIKeyBOPMMGLMIUZHDI-UHFFFAOYSA-N
XLogP2.72
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 146252508) is N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is Cc1cnc(C(O)NC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.
What is the InChIKey of N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is BOPMMGLMIUZHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/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/h3-4,6-9,14-15,25,36H,5,10-13H2,1-2H3,(H,31,37).
What are the key properties of N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-(5-methylpyrazin-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 146252508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).