(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

C19H24N4O3S — CID 95561268

IUPAC(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
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NCCc1cscn1)CO2
InChIInChI=1S/C19H24N4O3S/c1-22(2)19(25)13-4-5-17-16(8-13)23(3)15(10-26-17)9-18(24)20-7-6-14-11-27-12-21-14/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,20,24)/t15-/m1/s1
InChIKeyNFVAXCDHNOHPGR-OAHLLOKOSA-N
MW388.49 g/mol
LogP1.79
Rot. Bonds6

About (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

(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 (PubChem CID 95561268) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95561268
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(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
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NCCc1cscn1)CO2
InChIInChI=1S/C19H24N4O3S/c1-22(2)19(25)13-4-5-17-16(8-13)23(3)15(10-26-17)9-18(24)20-7-6-14-11-27-12-21-14/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,20,24)/t15-/m1/s1
InChIKeyNFVAXCDHNOHPGR-OAHLLOKOSA-N
XLogP1.79
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(6-oxo-1H-pyrimidin-4-yl)methylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 136842300
(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-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554009
3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56738389
(3S)-N,N,4-trimethyl-3-[2-(2-methylprop-2-enylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95545278
3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866531
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
(3R)-3-[2-[(1-ethylcyclopropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95525299
(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95202819
(3R)-3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95503035
3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NCCc1cscn1)CO2.
What is the InChIKey of (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?
The InChIKey is NFVAXCDHNOHPGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-22(2)19(25)13-4-5-17-16(8-13)23(3)15(10-26-17)9-18(24)20-7-6-14-11-27-12-21-14/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,20,24)/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95561268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).