N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide

C24H24N2O3S2 — CID 42907866

IUPACN-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C(C)Cc2cccs2)cc1
InChIInChI=1S/C24H24N2O3S2/c1-16(12-20-4-3-11-30-20)26(14-17-5-8-19(29-2)9-6-17)24(28)18-7-10-22-21(13-18)25-23(27)15-31-22/h3-11,13,16H,12,14-15H2,1-2H3,(H,25,27)
InChIKeyQXQQLGMBWIKYOR-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.07
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide

N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 42907866) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID42907866
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C(C)Cc2cccs2)cc1
InChIInChI=1S/C24H24N2O3S2/c1-16(12-20-4-3-11-30-20)26(14-17-5-8-19(29-2)9-6-17)24(28)18-7-10-22-21(13-18)25-23(27)15-31-22/h3-11,13,16H,12,14-15H2,1-2H3,(H,25,27)
InChIKeyQXQQLGMBWIKYOR-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dichloro-N-[(4-methoxyphenyl)methyl]-N-(1-thiophen-2-ylpropan-2-yl)pyridine-3-carboxamide
CID 16626042
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239079
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2453325
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
N-[(4-chlorophenyl)methyl]-4-propan-2-yl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2402599
N-[(4-methoxyphenyl)methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2R)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 41218785
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658573
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 60537875
2-[(4-methoxyphenyl)methyl-(1-thiophen-2-ylpropan-2-yl)amino]-N-(propylcarbamoyl)acetamide
CID 24587570
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 9012728

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide (CID 42907866) is N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C(C)Cc2cccs2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is QXQQLGMBWIKYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-16(12-20-4-3-11-30-20)26(14-17-5-8-19(29-2)9-6-17)24(28)18-7-10-22-21(13-18)25-23(27)15-31-22/h3-11,13,16H,12,14-15H2,1-2H3,(H,25,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide?
N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 42907866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).