N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C17H20N2O3S — CID 70127084

IUPACN-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(C3CCSC(=O)C3)cc2)=NO1
InChIInChI=1S/C17H20N2O3S/c1-11(20)18-10-15-9-16(19-22-15)13-4-2-12(3-5-13)14-6-7-23-17(21)8-14/h2-5,14-15H,6-10H2,1H3,(H,18,20)
InChIKeyGFWCNZKKNKVAHI-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.45
Rot. Bonds4

About N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 70127084) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID70127084
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(C3CCSC(=O)C3)cc2)=NO1
InChIInChI=1S/C17H20N2O3S/c1-11(20)18-10-15-9-16(19-22-15)13-4-2-12(3-5-13)14-6-7-23-17(21)8-14/h2-5,14-15H,6-10H2,1H3,(H,18,20)
InChIKeyGFWCNZKKNKVAHI-UHFFFAOYSA-N
XLogP2.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 11589055
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698726
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
tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 20619496
2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 18698738
N-[[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 145467368
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
N-[[(5S)-3-[4-[4-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59749465
tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 70127084) is N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(C3CCSC(=O)C3)cc2)=NO1.
What is the InChIKey of N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is GFWCNZKKNKVAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(20)18-10-15-9-16(19-22-15)13-4-2-12(3-5-13)14-6-7-23-17(21)8-14/h2-5,14-15H,6-10H2,1H3,(H,18,20).
What are the key properties of N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 70127084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).