6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

C32H30N6O2S — CID 11948472

IUPAC6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(N(Cc3ccccc3)Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1
InChIInChI=1S/C32H30N6O2S/c1-40-31-12-10-26-32(35-31)28(13-14-33-26)38-19-23-16-24(8-9-25(23)36-38)37(17-21-5-3-2-4-6-21)18-22-7-11-29-27(15-22)34-30(39)20-41-29/h2-7,10-15,19,24H,8-9,16-18,20H2,1H3,(H,34,39)
InChIKeyBUIBSLLGLFRTAC-UHFFFAOYSA-N
MW562.70 g/mol
LogP5.43
Rot. Bonds7

About 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 11948472) has the molecular formula C32H30N6O2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID11948472
Molecular FormulaC32H30N6O2S
Molecular Weight562.70 g/mol
Exact Mass562.22
IUPAC Name6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(N(Cc3ccccc3)Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1
InChIInChI=1S/C32H30N6O2S/c1-40-31-12-10-26-32(35-31)28(13-14-33-26)38-19-23-16-24(8-9-25(23)36-38)37(17-21-5-3-2-4-6-21)18-22-7-11-29-27(15-22)34-30(39)20-41-29/h2-7,10-15,19,24H,8-9,16-18,20H2,1H3,(H,34,39)
InChIKeyBUIBSLLGLFRTAC-UHFFFAOYSA-N
XLogP5.43
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 11948472) is 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(-n3cc4c(n3)CCC(N(Cc3ccccc3)Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1.
What is the InChIKey of 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is BUIBSLLGLFRTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2S/c1-40-31-12-10-26-32(35-31)28(13-14-33-26)38-19-23-16-24(8-9-25(23)36-38)37(17-21-5-3-2-4-6-21)18-22-7-11-29-27(15-22)34-30(39)20-41-29/h2-7,10-15,19,24H,8-9,16-18,20H2,1H3,(H,34,39).
What are the key properties of 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 562.70 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 11948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).