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

C23H28N2O3S — CID 56566771

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
SMILESCC(C)COc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C23H28N2O3S/c1-17(2)16-28-19-9-7-18(8-10-19)15-24-22(26)11-12-23(27)25-13-14-29-21-6-4-3-5-20(21)25/h3-10,17H,11-16H2,1-2H3,(H,24,26)
InChIKeyOHVQOZJUJQSAMD-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.26
Rot. Bonds8

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

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide (PubChem CID 56566771) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
PubChem CID56566771
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
SMILESCC(C)COc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C23H28N2O3S/c1-17(2)16-28-19-9-7-18(8-10-19)15-24-22(26)11-12-23(27)25-13-14-29-21-6-4-3-5-20(21)25/h3-10,17H,11-16H2,1-2H3,(H,24,26)
InChIKeyOHVQOZJUJQSAMD-UHFFFAOYSA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56564886
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 56564830
N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 56562888
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565324
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
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-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899624

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide (CID 56566771) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide is CC(C)COc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide?
The InChIKey is OHVQOZJUJQSAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17(2)16-28-19-9-7-18(8-10-19)15-24-22(26)11-12-23(27)25-13-14-29-21-6-4-3-5-20(21)25/h3-10,17H,11-16H2,1-2H3,(H,24,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide has a molecular weight of 412.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 56566771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).