1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C18H22N2O4S — CID 120544885

IUPAC1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1Sc2ccc(C(=O)NCC3(C(=O)O)CCCCC3)cc2NC1=O
InChIInChI=1S/C18H22N2O4S/c1-11-15(21)20-13-9-12(5-6-14(13)25-11)16(22)19-10-18(17(23)24)7-3-2-4-8-18/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyRBMYGLGTFSXIPQ-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.88
Rot. Bonds4

About 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544885) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544885
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1Sc2ccc(C(=O)NCC3(C(=O)O)CCCCC3)cc2NC1=O
InChIInChI=1S/C18H22N2O4S/c1-11-15(21)20-13-9-12(5-6-14(13)25-11)16(22)19-10-18(17(23)24)7-3-2-4-8-18/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyRBMYGLGTFSXIPQ-UHFFFAOYSA-N
XLogP2.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 120946907
N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
2-methyl-3-oxo-N-(3-phenoxypropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51241507
(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26446999
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579222
(2R)-N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27231270
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165
N-(1-adamantyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147333

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544885) is 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is CC1Sc2ccc(C(=O)NCC3(C(=O)O)CCCCC3)cc2NC1=O.
What is the InChIKey of 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RBMYGLGTFSXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11-15(21)20-13-9-12(5-6-14(13)25-11)16(22)19-10-18(17(23)24)7-3-2-4-8-18/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).