(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H27N3O5S — CID 124802884

IUPAC(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c2ccccc2O1
InChIInChI=1S/C23H27N3O5S/c1-24-23(28)21-14-25(19-9-5-6-10-20(19)31-21)15-22(27)26(13-17-7-3-2-4-8-17)18-11-12-32(29,30)16-18/h2-10,18,21H,11-16H2,1H3,(H,24,28)/t18-,21+/m0/s1
InChIKeyQDCVXXKBCOXTDY-GHTZIAJQSA-N
MW457.55 g/mol
LogP1.22
Rot. Bonds6

About (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 124802884) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID124802884
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c2ccccc2O1
InChIInChI=1S/C23H27N3O5S/c1-24-23(28)21-14-25(19-9-5-6-10-20(19)31-21)15-22(27)26(13-17-7-3-2-4-8-17)18-11-12-32(29,30)16-18/h2-10,18,21H,11-16H2,1H3,(H,24,28)/t18-,21+/m0/s1
InChIKeyQDCVXXKBCOXTDY-GHTZIAJQSA-N
XLogP1.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 11926238
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754460
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556267
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47004330
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9437962
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1281529
N-benzyl-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9373620
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 124802884) is (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QDCVXXKBCOXTDY-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-24-23(28)21-14-25(19-9-5-6-10-20(19)31-21)15-22(27)26(13-17-7-3-2-4-8-17)18-11-12-32(29,30)16-18/h2-10,18,21H,11-16H2,1H3,(H,24,28)/t18-,21+/m0/s1.
What are the key properties of (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 124802884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).