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

C22H25FN3O3S+ — CID 4201179

IUPAC4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)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)/p+1
InChIKeyBFPRBILDVPNPFD-UHFFFAOYSA-O
MW430.53 g/mol
LogP1.11
Rot. Bonds6

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

4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4201179) has the molecular formula C22H25FN3O3S+ and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4201179
Molecular FormulaC22H25FN3O3S+
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)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)/p+1
InChIKeyBFPRBILDVPNPFD-UHFFFAOYSA-O
XLogP1.11
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
5-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060425
2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride
CID 69277958
N-[(4-fluorophenyl)methyl]-3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxamide
CID 5235416
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3369833
5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5080375
4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5065782
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxamide
CID 71840637
4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 22421967

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4201179) is 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is BFPRBILDVPNPFD-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4201179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).