N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

C21H24N2O3S — CID 20899624

IUPACN-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-14-23(18-5-3-4-6-19(18)27-15)21(25)12-11-20(24)22-13-16-7-9-17(26-2)10-8-16/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyKZQDEWGROURMDH-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.62
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 20899624) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID20899624
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-14-23(18-5-3-4-6-19(18)27-15)21(25)12-11-20(24)22-13-16-7-9-17(26-2)10-8-16/h3-10,15H,11-14H2,1-2H3,(H,22,24)
InChIKeyKZQDEWGROURMDH-UHFFFAOYSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-propylbutanamide
CID 20899630
N-[(4-ethoxyphenyl)methyl]-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92713164
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899639
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
CID 56566771
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
2-(2-methoxyphenoxy)-1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110738067
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
3-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947050
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
CID 56565989
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56564886

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 20899624) is N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is COc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is KZQDEWGROURMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15-14-23(18-5-3-4-6-19(18)27-15)21(25)12-11-20(24)22-13-16-7-9-17(26-2)10-8-16/h3-10,15H,11-14H2,1-2H3,(H,22,24).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 384.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20899624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).