N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride

C24H29ClN6O4S2 — CID 44527633

IUPACN-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride
SMILESCOc1ccc2nccc(N3CCCN(CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl
InChIInChI=1S/C24H28N6O4S2.ClH/c1-34-23-6-4-18-24(28-23)20(7-8-25-18)30-11-2-10-29(13-14-30)12-9-26-36(32,33)17-3-5-21-19(15-17)27-22(31)16-35-21;/h3-8,15,26H,2,9-14,16H2,1H3,(H,27,31);1H
InChIKeyWLDFPHPJSYFCSZ-UHFFFAOYSA-N
MW565.12 g/mol
LogP2.60
Rot. Bonds7

About N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride

N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride (PubChem CID 44527633) has the molecular formula C24H29ClN6O4S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride
PubChem CID44527633
Molecular FormulaC24H29ClN6O4S2
Molecular Weight565.12 g/mol
Exact Mass564.14
IUPAC NameN-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride
SMILESCOc1ccc2nccc(N3CCCN(CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl
InChIInChI=1S/C24H28N6O4S2.ClH/c1-34-23-6-4-18-24(28-23)20(7-8-25-18)30-11-2-10-29(13-14-30)12-9-26-36(32,33)17-3-5-21-19(15-17)27-22(31)16-35-21;/h3-8,15,26H,2,9-14,16H2,1H3,(H,27,31);1H
InChIKeyWLDFPHPJSYFCSZ-UHFFFAOYSA-N
XLogP2.60
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride (CID 44527633) is N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride is COc1ccc2nccc(N3CCCN(CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl.
What is the InChIKey of N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?
The InChIKey is WLDFPHPJSYFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2.ClH/c1-34-23-6-4-18-24(28-23)20(7-8-25-18)30-11-2-10-29(13-14-30)12-9-26-36(32,33)17-3-5-21-19(15-17)27-22(31)16-35-21;/h3-8,15,26H,2,9-14,16H2,1H3,(H,27,31);1H.
What are the key properties of N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?
N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride has a molecular weight of 565.12 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 44527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).