N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H22N6O3S — CID 11948560

IUPACN-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1
InChIInChI=1S/C25H22N6O3S/c1-34-23-7-5-18-24(29-23)20(8-9-26-18)31-12-15-10-16(3-4-17(15)30-31)27-25(33)14-2-6-21-19(11-14)28-22(32)13-35-21/h2,5-9,11-12,16H,3-4,10,13H2,1H3,(H,27,33)(H,28,32)
InChIKeyUJVOSUMOTPJKLN-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.16
Rot. Bonds4

About N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 11948560) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID11948560
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC NameN-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1
InChIInChI=1S/C25H22N6O3S/c1-34-23-7-5-18-24(29-23)20(8-9-26-18)31-12-15-10-16(3-4-17(15)30-31)27-25(33)14-2-6-21-19(11-14)28-22(32)13-35-21/h2,5-9,11-12,16H,3-4,10,13H2,1H3,(H,27,33)(H,28,32)
InChIKeyUJVOSUMOTPJKLN-UHFFFAOYSA-N
XLogP3.16
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 11948560) is N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1.
What is the InChIKey of N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is UJVOSUMOTPJKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-34-23-7-5-18-24(29-23)20(8-9-26-18)31-12-15-10-16(3-4-17(15)30-31)27-25(33)14-2-6-21-19(11-14)28-22(32)13-35-21/h2,5-9,11-12,16H,3-4,10,13H2,1H3,(H,27,33)(H,28,32).
What are the key properties of N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 11948560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).