N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C18H17FN2O3S — CID 75417289

IUPACN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)NCc3ccc(CO)c(F)c3)cc2NC1=O
InChIInChI=1S/C18H17FN2O3S/c1-10-17(23)21-15-7-12(4-5-16(15)25-10)18(24)20-8-11-2-3-13(9-22)14(19)6-11/h2-7,10,22H,8-9H2,1H3,(H,20,24)(H,21,23)
InChIKeyDNPUSJFWMQCUJF-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.68
Rot. Bonds4

About N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 75417289) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID75417289
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC NameN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)NCc3ccc(CO)c(F)c3)cc2NC1=O
InChIInChI=1S/C18H17FN2O3S/c1-10-17(23)21-15-7-12(4-5-16(15)25-10)18(24)20-8-11-2-3-13(9-22)14(19)6-11/h2-7,10,22H,8-9H2,1H3,(H,20,24)(H,21,23)
InChIKeyDNPUSJFWMQCUJF-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579222
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
2-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 42601229
2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
CID 122136455
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26446999
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
(2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 97347955
N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51159289
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 75417289) is N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC1Sc2ccc(C(=O)NCc3ccc(CO)c(F)c3)cc2NC1=O.
What is the InChIKey of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is DNPUSJFWMQCUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-10-17(23)21-15-7-12(4-5-16(15)25-10)18(24)20-8-11-2-3-13(9-22)14(19)6-11/h2-7,10,22H,8-9H2,1H3,(H,20,24)(H,21,23).
What are the key properties of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 75417289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).