N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide

C21H21N3O4S — CID 55965831

IUPACN-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-15-7-5-14(6-8-15)22-20(26)17-3-2-10-24(17)21(27)13-4-9-18-16(11-13)23-19(25)12-29-18/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,26)(H,23,25)
InChIKeySCSAJWYCXSZSBC-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.98
Rot. Bonds4

About N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide

N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55965831) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55965831
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-15-7-5-14(6-8-15)22-20(26)17-3-2-10-24(17)21(27)13-4-9-18-16(11-13)23-19(25)12-29-18/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,26)(H,23,25)
InChIKeySCSAJWYCXSZSBC-UHFFFAOYSA-N
XLogP2.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-acetamidobenzoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966477
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2453325
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
N-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 55965328
(2S)-1-(3-fluorobenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 51606138
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
N-(2,5-dimethoxyphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46798733
1-(furan-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 50875716
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
1-[6-(3-bromophenoxy)pyridine-3-carbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55777770

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide (CID 55965831) is N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is SCSAJWYCXSZSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-15-7-5-14(6-8-15)22-20(26)17-3-2-10-24(17)21(27)13-4-9-18-16(11-13)23-19(25)12-29-18/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide?
N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55965831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).