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

C21H23ClN2O2S — CID 20899617

IUPACN-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCc2ccc(Cl)cc2)c2ccccc2S1
InChIInChI=1S/C21H23ClN2O2S/c1-15-14-24(18-4-2-3-5-19(18)27-15)21(26)11-10-20(25)23-13-12-16-6-8-17(22)9-7-16/h2-9,15H,10-14H2,1H3,(H,23,25)
InChIKeySWIOKSIFLJZSLY-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.31
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 20899617) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID20899617
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCc2ccc(Cl)cc2)c2ccccc2S1
InChIInChI=1S/C21H23ClN2O2S/c1-15-14-24(18-4-2-3-5-19(18)27-15)21(26)11-10-20(25)23-13-12-16-6-8-17(22)9-7-16/h2-9,15H,10-14H2,1H3,(H,23,25)
InChIKeySWIOKSIFLJZSLY-UHFFFAOYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide with MolForge

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Related Compounds

4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-propylbutanamide
CID 20899630
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899639
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899624
methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
CID 110738049
4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22513005
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 97008361
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 126459722
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 56564830
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
1-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-(ethylamino)ethanone
CID 54280855

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 20899617) is N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NCCc2ccc(Cl)cc2)c2ccccc2S1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is SWIOKSIFLJZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-15-14-24(18-4-2-3-5-19(18)27-15)21(26)11-10-20(25)23-13-12-16-6-8-17(22)9-7-16/h2-9,15H,10-14H2,1H3,(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 402.95 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20899617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).