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

C24H28N6O4S2 — CID 11283942

IUPACN-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCOc1ccc2nccc(N3CCCN(CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1
InChIInChI=1S/C24H28N6O4S2/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)
InChIKeyRNLIGCPSGHYTTO-UHFFFAOYSA-N
MW528.66 g/mol
LogP2.17
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

N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 11283942) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 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.

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
PubChem CID11283942
Molecular FormulaC24H28N6O4S2
Molecular Weight528.66 g/mol
Exact Mass528.16
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
SMILESCOc1ccc2nccc(N3CCCN(CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1
InChIInChI=1S/C24H28N6O4S2/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)
InChIKeyRNLIGCPSGHYTTO-UHFFFAOYSA-N
XLogP2.17
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
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 (CID 11283942) 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.
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?
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 is COc1ccc2nccc(N3CCCN(CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.
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?
The InChIKey is RNLIGCPSGHYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2/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).
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?
N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 528.66 g/mol, XLogP of 2.17, 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 is sourced from PubChem (CID 11283942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).