N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C22H22ClN3O3S — CID 24793340

IUPACN-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN(Cc1ccccc1Cl)C(=O)CN1C(=O)CSc2ccccc21)NC1CC1
InChIInChI=1S/C22H22ClN3O3S/c23-17-6-2-1-5-15(17)11-25(12-20(27)24-16-9-10-16)21(28)13-26-18-7-3-4-8-19(18)30-14-22(26)29/h1-8,16H,9-14H2,(H,24,27)
InChIKeyWWCUUXNWTSGRRB-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.09
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 24793340) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID24793340
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN(Cc1ccccc1Cl)C(=O)CN1C(=O)CSc2ccccc21)NC1CC1
InChIInChI=1S/C22H22ClN3O3S/c23-17-6-2-1-5-15(17)11-25(12-20(27)24-16-9-10-16)21(28)13-26-18-7-3-4-8-19(18)30-14-22(26)29/h1-8,16H,9-14H2,(H,24,27)
InChIKeyWWCUUXNWTSGRRB-UHFFFAOYSA-N
XLogP3.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56666778
2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56683705
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methylphenyl)acetamide
CID 2574382
2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
CID 9909055
1-[2-[2-(4-Chlorophenyl)sulfanylanilino]-2-oxoethyl]piperidine-4-carboxamide
CID 2399698
2-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one
CID 4014926
2-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 4043438
N-[(2-Chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamide
CID 16011461
N-(5-chloro-2-methylphenyl)-4-(2-methyl-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 16019005
N-[(2-Chloro-4-fluorophenyl)methyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16034253

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 24793340) is N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C(CN(Cc1ccccc1Cl)C(=O)CN1C(=O)CSc2ccccc21)NC1CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is WWCUUXNWTSGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-17-6-2-1-5-15(17)11-25(12-20(27)24-16-9-10-16)21(28)13-26-18-7-3-4-8-19(18)30-14-22(26)29/h1-8,16H,9-14H2,(H,24,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 443.96 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 24793340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).