(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H27N3O3S — CID 98444232

IUPAC(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(CC(=O)N[C@H](c2ccccc2)c2cccs2)c2ccccc2O1
InChIInChI=1S/C25H27N3O3S/c1-2-14-26-25(30)21-16-28(19-11-6-7-12-20(19)31-21)17-23(29)27-24(22-13-8-15-32-22)18-9-4-3-5-10-18/h3-13,15,21,24H,2,14,16-17H2,1H3,(H,26,30)(H,27,29)/t21-,24+/m0/s1
InChIKeyXOPLEFXKOPWWSC-XUZZJYLKSA-N
MW449.58 g/mol
LogP3.75
Rot. Bonds8

About (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 98444232) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID98444232
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(CC(=O)N[C@H](c2ccccc2)c2cccs2)c2ccccc2O1
InChIInChI=1S/C25H27N3O3S/c1-2-14-26-25(30)21-16-28(19-11-6-7-12-20(19)31-21)17-23(29)27-24(22-13-8-15-32-22)18-9-4-3-5-10-18/h3-13,15,21,24H,2,14,16-17H2,1H3,(H,26,30)(H,27,29)/t21-,24+/m0/s1
InChIKeyXOPLEFXKOPWWSC-XUZZJYLKSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40968443
(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40797052
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 78678610
fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 144994922
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46613984
4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42890517
methyl-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790275
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41249572
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 86876480
2-(2-oxo-1,3-thiazolidin-3-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41176869
2-[6-methyl-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 144994975
(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911686

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 98444232) is (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@@H]1CN(CC(=O)N[C@H](c2ccccc2)c2cccs2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XOPLEFXKOPWWSC-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-14-26-25(30)21-16-28(19-11-6-7-12-20(19)31-21)17-23(29)27-24(22-13-8-15-32-22)18-9-4-3-5-10-18/h3-13,15,21,24H,2,14,16-17H2,1H3,(H,26,30)(H,27,29)/t21-,24+/m0/s1.
What are the key properties of (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98444232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).