4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide

C23H21N3O2S — CID 22421959

IUPAC4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESCc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCc3cccnc3)cc21
InChIInChI=1S/C23H21N3O2S/c1-16-5-2-3-7-19(16)14-26-20-11-18(8-9-21(20)29-15-22(26)27)23(28)25-13-17-6-4-10-24-12-17/h2-12H,13-15H2,1H3,(H,25,28)
InChIKeyMPCQHBCRYCKKQM-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.96
Rot. Bonds5

About 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide

4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 22421959) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID22421959
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESCc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCc3cccnc3)cc21
InChIInChI=1S/C23H21N3O2S/c1-16-5-2-3-7-19(16)14-26-20-11-18(8-9-21(20)29-15-22(26)27)23(28)25-13-17-6-4-10-24-12-17/h2-12H,13-15H2,1H3,(H,25,28)
InChIKeyMPCQHBCRYCKKQM-UHFFFAOYSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide (CID 22421959) is 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide is Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)NCc3cccnc3)cc21.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is MPCQHBCRYCKKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-16-5-2-3-7-19(16)14-26-20-11-18(8-9-21(20)29-15-22(26)27)23(28)25-13-17-6-4-10-24-12-17/h2-12H,13-15H2,1H3,(H,25,28).
What are the key properties of 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide?
4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 22421959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).