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

C22H23ClFN3O3S — CID 3369833

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C22H23ClFN3O3S/c23-17-2-1-3-18(24)16(17)13-27-19-12-15(4-5-20(19)31-14-21(27)28)22(29)25-6-7-26-8-10-30-11-9-26/h1-5,12H,6-11,13-14H2,(H,25,29)
InChIKeyYGOYCPZMTCYWRT-UHFFFAOYSA-N
MW463.96 g/mol
LogP3.18
Rot. Bonds6

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

4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 3369833) has the molecular formula C22H23ClFN3O3S and a molecular weight of 463.96 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID3369833
Molecular FormulaC22H23ClFN3O3S
Molecular Weight463.96 g/mol
Exact Mass463.11
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C22H23ClFN3O3S/c23-17-2-1-3-18(24)16(17)13-27-19-12-15(4-5-20(19)31-14-21(27)28)22(29)25-6-7-26-8-10-30-11-9-26/h1-5,12H,6-11,13-14H2,(H,25,29)
InChIKeyYGOYCPZMTCYWRT-UHFFFAOYSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5077617
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92505371
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579289
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 166061398
4-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4201179
5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5091166
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxamide
CID 71840637

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 3369833) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is YGOYCPZMTCYWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3S/c23-17-2-1-3-18(24)16(17)13-27-19-12-15(4-5-20(19)31-14-21(27)28)22(29)25-6-7-26-8-10-30-11-9-26/h1-5,12H,6-11,13-14H2,(H,25,29).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 463.96 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3369833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).