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

C23H27N3O3S — CID 3235672

IUPAC4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1
InChIInChI=1S/C23H27N3O3S/c1-17-2-4-18(5-3-17)15-26-20-14-19(6-7-21(20)30-16-22(26)27)23(28)24-8-9-25-10-12-29-13-11-25/h2-7,14H,8-13,15-16H2,1H3,(H,24,28)
InChIKeyDHFYLEUKASUXFY-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.70
Rot. Bonds6

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

4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 3235672) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID3235672
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1
InChIInChI=1S/C23H27N3O3S/c1-17-2-4-18(5-3-17)15-26-20-14-19(6-7-21(20)30-16-22(26)27)23(28)24-8-9-25-10-12-29-13-11-25/h2-7,14H,8-13,15-16H2,1H3,(H,24,28)
InChIKeyDHFYLEUKASUXFY-UHFFFAOYSA-N
XLogP2.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 3235672) is 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is DHFYLEUKASUXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-17-2-4-18(5-3-17)15-26-20-14-19(6-7-21(20)30-16-22(26)27)23(28)24-8-9-25-10-12-29-13-11-25/h2-7,14H,8-13,15-16H2,1H3,(H,24,28).
What are the key properties of 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).