[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C22H24N2O4S — CID 42898975

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C22H24N2O4S/c1-15(11-12-16-7-3-2-4-8-16)23-20(25)14-28-21(26)13-19-22(27)24-17-9-5-6-10-18(17)29-19/h2-10,15,19H,11-14H2,1H3,(H,23,25)(H,24,27)
InChIKeyDEDIPKKLJKANPM-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.17
Rot. Bonds8

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 42898975) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID42898975
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C22H24N2O4S/c1-15(11-12-16-7-3-2-4-8-16)23-20(25)14-28-21(26)13-19-22(27)24-17-9-5-6-10-18(17)29-19/h2-10,15,19H,11-14H2,1H3,(H,23,25)(H,24,27)
InChIKeyDEDIPKKLJKANPM-UHFFFAOYSA-N
XLogP3.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate with MolForge

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Related Compounds

N-benzyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2802738
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2434543
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 648790
(2-Oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
CID 2371061
4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 16018966
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-ethylphenyl)-4-oxobutanamide
CID 16018977
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 25162872
N-(4-methylbenzyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanamide
CID 4079990
2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-(1-phenylethyl)acetamide
CID 2948034
2-Benzoylamino-propionic acid 2-oxo-2-phenothiazin-10-yl-ethyl ester
CID 3132098
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-cyclopentylcarbamoyl-ethyl ester
CID 3227668
4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-N-[(2-methylphenyl)methyl]-4-oxobutanamide
CID 16018999

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 42898975) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(CCc1ccccc1)NC(=O)COC(=O)CC1Sc2ccccc2NC1=O.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is DEDIPKKLJKANPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15(11-12-16-7-3-2-4-8-16)23-20(25)14-28-21(26)13-19-22(27)24-17-9-5-6-10-18(17)29-19/h2-10,15,19H,11-14H2,1H3,(H,23,25)(H,24,27).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 412.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 42898975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).