(2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H23N3O4S — CID 8946283

IUPAC(2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CSCC(=O)Nc2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C21H23N3O4S/c1-14-7-9-15(10-8-14)23-19(25)12-29-13-20(26)24-11-18(21(27)22-2)28-17-6-4-3-5-16(17)24/h3-10,18H,11-13H2,1-2H3,(H,22,27)(H,23,25)/t18-/m1/s1
InChIKeyRLGQXFMITJIHJE-GOSISDBHSA-N
MW413.50 g/mol
LogP2.21
Rot. Bonds6

About (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946283) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946283
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CSCC(=O)Nc2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C21H23N3O4S/c1-14-7-9-15(10-8-14)23-19(25)12-29-13-20(26)24-11-18(21(27)22-2)28-17-6-4-3-5-16(17)24/h3-10,18H,11-13H2,1-2H3,(H,22,27)(H,23,25)/t18-/m1/s1
InChIKeyRLGQXFMITJIHJE-GOSISDBHSA-N
XLogP2.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
4-[2-(2,5-dimethylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 146085120
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 25486754
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2R)-4-[2-(2,5-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009346
(2R)-4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946882
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922
4-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17493504

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946283) is (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)CSCC(=O)Nc2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RLGQXFMITJIHJE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-7-9-15(10-8-14)23-19(25)12-29-13-20(26)24-11-18(21(27)22-2)28-17-6-4-3-5-16(17)24/h3-10,18H,11-13H2,1-2H3,(H,22,27)(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).