N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C26H22N4O2S — CID 11948361

IUPACN-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NC3CCc4nn(-c5cccc6ccccc56)cc4C3)cc2N1
InChIInChI=1S/C26H22N4O2S/c31-25-15-33-24-11-8-17(13-22(24)28-25)26(32)27-19-9-10-21-18(12-19)14-30(29-21)23-7-3-5-16-4-1-2-6-20(16)23/h1-8,11,13-14,19H,9-10,12,15H2,(H,27,32)(H,28,31)
InChIKeyUDPUIKXRAJVWKT-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.36
Rot. Bonds3

About N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 11948361) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID11948361
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC NameN-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NC3CCc4nn(-c5cccc6ccccc56)cc4C3)cc2N1
InChIInChI=1S/C26H22N4O2S/c31-25-15-33-24-11-8-17(13-22(24)28-25)26(32)27-19-9-10-21-18(12-19)14-30(29-21)23-7-3-5-16-4-1-2-6-20(16)23/h1-8,11,13-14,19H,9-10,12,15H2,(H,27,32)(H,28,31)
InChIKeyUDPUIKXRAJVWKT-UHFFFAOYSA-N
XLogP4.36
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 11948361) is N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)NC3CCc4nn(-c5cccc6ccccc56)cc4C3)cc2N1.
What is the InChIKey of N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is UDPUIKXRAJVWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c31-25-15-33-24-11-8-17(13-22(24)28-25)26(32)27-19-9-10-21-18(12-19)14-30(29-21)23-7-3-5-16-4-1-2-6-20(16)23/h1-8,11,13-14,19H,9-10,12,15H2,(H,27,32)(H,28,31).
What are the key properties of N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphthalen-1-yl-4,5,6,7-tetrahydroindazol-5-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 11948361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).