(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C17H26N4O5S — CID 95554009

IUPAC(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCNS(=O)(=O)CCNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C17H26N4O5S/c1-18-27(24,25)8-7-19-16(22)10-13-11-26-15-6-5-12(17(23)20(2)3)9-14(15)21(13)4/h5-6,9,13,18H,7-8,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyACJAQMAGKBUTRG-ZDUSSCGKSA-N
MW398.49 g/mol
LogP-0.36
Rot. Bonds7

About (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95554009) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95554009
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCNS(=O)(=O)CCNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C17H26N4O5S/c1-18-27(24,25)8-7-19-16(22)10-13-11-26-15-6-5-12(17(23)20(2)3)9-14(15)21(13)4/h5-6,9,13,18H,7-8,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyACJAQMAGKBUTRG-ZDUSSCGKSA-N
XLogP-0.36
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866531
(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95208502
(3S)-N,N,4-trimethyl-3-[2-(2-methylprop-2-enylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95545278
N,N,4-trimethyl-3-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866855
3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56738389
3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654
(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95202819
(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95553783
(3R)-N,N,4-trimethyl-3-[2-oxo-2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95561268
3-[2-[(1-hydroxycyclohexyl)methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56742838
(3R)-3-[2-[(1-ethylcyclopropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95525299
(3R)-3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95503035

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95554009) is (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CNS(=O)(=O)CCNC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C.
What is the InChIKey of (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is ACJAQMAGKBUTRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-18-27(24,25)8-7-19-16(22)10-13-11-26-15-6-5-12(17(23)20(2)3)9-14(15)21(13)4/h5-6,9,13,18H,7-8,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 398.49 g/mol, XLogP of -0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95554009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).