(2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C20H28N4O3S — CID 52518039

IUPAC(2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1Sc2ccc(C(=O)NCCCN3CCC[C@@H]3C(=O)N(C)C)cc2NC1=O
InChIInChI=1S/C20H28N4O3S/c1-13-18(25)22-15-12-14(7-8-17(15)28-13)19(26)21-9-5-11-24-10-4-6-16(24)20(27)23(2)3/h7-8,12-13,16H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,25)/t13-,16-/m1/s1
InChIKeyFXOBBRDJNYDYRA-CZUORRHYSA-N
MW404.54 g/mol
LogP1.79
Rot. Bonds6

About (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 52518039) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID52518039
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name(2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1Sc2ccc(C(=O)NCCCN3CCC[C@@H]3C(=O)N(C)C)cc2NC1=O
InChIInChI=1S/C20H28N4O3S/c1-13-18(25)22-15-12-14(7-8-17(15)28-13)19(26)21-9-5-11-24-10-4-6-16(24)20(27)23(2)3/h7-8,12-13,16H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,25)/t13-,16-/m1/s1
InChIKeyFXOBBRDJNYDYRA-CZUORRHYSA-N
XLogP1.79
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N,N-dimethyl-1-[3-[(4-methylbenzoyl)amino]propyl]pyrrolidine-2-carboxamide
CID 95303248
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
N-[3-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-1H-indole-6-carboxamide
CID 95302588
(2R)-1-[3-[(4-chlorobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 52860378
(2S)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 99736744
N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3504234
(2R)-1-[3-[(3-cyanobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 95298954
2-methyl-3-oxo-N-(3-phenoxypropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51241507
(2R)-N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27231270
(2R)-N-[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 94031945
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 52518039) is (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is C[C@H]1Sc2ccc(C(=O)NCCCN3CCC[C@@H]3C(=O)N(C)C)cc2NC1=O.
What is the InChIKey of (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is FXOBBRDJNYDYRA-CZUORRHYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13-18(25)22-15-12-14(7-8-17(15)28-13)19(26)21-9-5-11-24-10-4-6-16(24)20(27)23(2)3/h7-8,12-13,16H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,25)/t13-,16-/m1/s1.
What are the key properties of (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 52518039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).