(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide

C22H25N3O2S — CID 26446999

IUPAC(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@@H]1Sc2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2NC1=O
InChIInChI=1S/C22H25N3O2S/c1-15-21(26)24-19-12-18(8-9-20(19)28-15)22(27)23-13-16-4-6-17(7-5-16)14-25-10-2-3-11-25/h4-9,12,15H,2-3,10-11,13-14H2,1H3,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyPJWGQFYWGCLVCN-HNNXBMFYSA-N
MW395.53 g/mol
LogP3.65
Rot. Bonds5

About (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide

(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 26446999) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID26446999
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@@H]1Sc2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2NC1=O
InChIInChI=1S/C22H25N3O2S/c1-15-21(26)24-19-12-18(8-9-20(19)28-15)22(27)23-13-16-4-6-17(7-5-16)14-25-10-2-3-11-25/h4-9,12,15H,2-3,10-11,13-14H2,1H3,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyPJWGQFYWGCLVCN-HNNXBMFYSA-N
XLogP3.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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
N-(1-benzylpiperidin-4-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51163625
(2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 97347955
N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 75417289
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
2-methoxy-5-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoic acid
CID 122136455
2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579222
2-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 42601229
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
1-[[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544885
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide (CID 26446999) is (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide is C[C@@H]1Sc2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2NC1=O.
What is the InChIKey of (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is PJWGQFYWGCLVCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-21(26)24-19-12-18(8-9-20(19)28-15)22(27)23-13-16-4-6-17(7-5-16)14-25-10-2-3-11-25/h4-9,12,15H,2-3,10-11,13-14H2,1H3,(H,23,27)(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide?
(2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 26446999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).