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

C22H24FN3O3S — CID 4201180

IUPAC4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C22H24FN3O3S/c23-18-4-1-16(2-5-18)14-26-19-13-17(3-6-20(19)30-15-21(26)27)22(28)24-7-8-25-9-11-29-12-10-25/h1-6,13H,7-12,14-15H2,(H,24,28)
InChIKeyBFPRBILDVPNPFD-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.53
Rot. Bonds6

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

4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4201180) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4201180
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C22H24FN3O3S/c23-18-4-1-16(2-5-18)14-26-19-13-17(3-6-20(19)30-15-21(26)27)22(28)24-7-8-25-9-11-29-12-10-25/h1-6,13H,7-12,14-15H2,(H,24,28)
InChIKeyBFPRBILDVPNPFD-UHFFFAOYSA-N
XLogP2.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4201180) is 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is BFPRBILDVPNPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c23-18-4-1-16(2-5-18)14-26-19-13-17(3-6-20(19)30-15-21(26)27)22(28)24-7-8-25-9-11-29-12-10-25/h1-6,13H,7-12,14-15H2,(H,24,28).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4201180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).