2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

C26H27N3O4S — CID 40968443

IUPAC2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C26H27N3O4S/c30-24(27-25(23-11-6-16-34-23)19-7-2-1-3-8-19)18-29-17-22(26(31)28-12-14-32-15-13-28)33-21-10-5-4-9-20(21)29/h1-11,16,22,25H,12-15,17-18H2,(H,27,30)/t22-,25+/m1/s1
InChIKeyKACCOZMLHZQZFU-RDGATRHJSA-N
MW477.59 g/mol
LogP3.08
Rot. Bonds6

About 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 40968443) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID40968443
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C26H27N3O4S/c30-24(27-25(23-11-6-16-34-23)19-7-2-1-3-8-19)18-29-17-22(26(31)28-12-14-32-15-13-28)33-21-10-5-4-9-20(21)29/h1-11,16,22,25H,12-15,17-18H2,(H,27,30)/t22-,25+/m1/s1
InChIKeyKACCOZMLHZQZFU-RDGATRHJSA-N
XLogP3.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40797052
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41249572
N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631548
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631554
2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 25349166
N-(3-chlorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide;ethane
CID 144994869
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25337539
N-(2-methoxyphenyl)-2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25344509
N-(2-chloro-4-fluorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 42889641
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8693276
4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 119934699

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (CID 40968443) is 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is KACCOZMLHZQZFU-RDGATRHJSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-24(27-25(23-11-6-16-34-23)19-7-2-1-3-8-19)18-29-17-22(26(31)28-12-14-32-15-13-28)33-21-10-5-4-9-20(21)29/h1-11,16,22,25H,12-15,17-18H2,(H,27,30)/t22-,25+/m1/s1.
What are the key properties of 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 40968443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).