N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C20H25N3O4 — CID 18698746

IUPACN-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(C3=CCCN(C(=O)CO)CC3)cc2)=NO1
InChIInChI=1S/C20H25N3O4/c1-14(25)21-12-18-11-19(22-27-18)17-6-4-16(5-7-17)15-3-2-9-23(10-8-15)20(26)13-24/h3-7,18,24H,2,8-13H2,1H3,(H,21,25)
InChIKeyWXTVTJMZFUSBCG-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.31
Rot. Bonds5

About N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 18698746) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID18698746
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(C3=CCCN(C(=O)CO)CC3)cc2)=NO1
InChIInChI=1S/C20H25N3O4/c1-14(25)21-12-18-11-19(22-27-18)17-6-4-16(5-7-17)15-3-2-9-23(10-8-15)20(26)13-24/h3-7,18,24H,2,8-13H2,1H3,(H,21,25)
InChIKeyWXTVTJMZFUSBCG-UHFFFAOYSA-N
XLogP1.31
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 20619496
N-[[3-[4-[4-[2-[bis(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253390
N-[[3-[4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698719
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
N-[[(5S)-3-[4-[4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59749515
N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 11589055
N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 70127084
N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25073808
N-[[3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,3,6-tetrahydropyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 70343309
2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 18698738
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122013456

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 18698746) is N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(C3=CCCN(C(=O)CO)CC3)cc2)=NO1.
What is the InChIKey of N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is WXTVTJMZFUSBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14(25)21-12-18-11-19(22-27-18)17-6-4-16(5-7-17)15-3-2-9-23(10-8-15)20(26)13-24/h3-7,18,24H,2,8-13H2,1H3,(H,21,25).
What are the key properties of N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 18698746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).