4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C24H29N3O2S — CID 20876278

IUPAC4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1
InChIInChI=1S/C24H29N3O2S/c1-18-5-7-19(8-6-18)17-27-14-15-30-22-10-9-20(16-21(22)27)24(29)25-11-3-13-26-12-2-4-23(26)28/h5-10,16H,2-4,11-15,17H2,1H3,(H,25,29)
InChIKeyCDUOWRQCQLLJIO-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.85
Rot. Bonds7

About 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 20876278) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID20876278
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1
InChIInChI=1S/C24H29N3O2S/c1-18-5-7-19(8-6-18)17-27-14-15-30-22-10-9-20(16-21(22)27)24(29)25-11-3-13-26-12-2-4-23(26)28/h5-10,16H,2-4,11-15,17H2,1H3,(H,25,29)
InChIKeyCDUOWRQCQLLJIO-UHFFFAOYSA-N
XLogP3.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876291
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17462432
N-(2-methylphenyl)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 46258721
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876319
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 20876304
4-benzyl-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6620033
4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 3270191
N,4-dibenzyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6622632
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-3-carboxamide
CID 2225281
N-(3-methoxypropyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 32686719

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 20876278) is 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is Cc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is CDUOWRQCQLLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-18-5-7-19(8-6-18)17-27-14-15-30-22-10-9-20(16-21(22)27)24(29)25-11-3-13-26-12-2-4-23(26)28/h5-10,16H,2-4,11-15,17H2,1H3,(H,25,29).
What are the key properties of 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 20876278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).