N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide

C17H20N2O3S — CID 57037218

IUPACN-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ccc(C3=CCS(=O)CC3)cc2)NOC1
InChIInChI=1S/C17H20N2O3S/c1-12(20)18-10-16-11-22-19-17(16)15-4-2-13(3-5-15)14-6-8-23(21)9-7-14/h2-6,19H,7-11H2,1H3,(H,18,20)
InChIKeyOOMQTDZBOWPHFE-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.60
Rot. Bonds4

About N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide

N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide (PubChem CID 57037218) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide
PubChem CID57037218
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ccc(C3=CCS(=O)CC3)cc2)NOC1
InChIInChI=1S/C17H20N2O3S/c1-12(20)18-10-16-11-22-19-17(16)15-4-2-13(3-5-15)14-6-8-23(21)9-7-14/h2-6,19H,7-11H2,1H3,(H,18,20)
InChIKeyOOMQTDZBOWPHFE-UHFFFAOYSA-N
XLogP1.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide (CID 57037218) is N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide is CC(=O)NCC1=C(c2ccc(C3=CCS(=O)CC3)cc2)NOC1.
What is the InChIKey of N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide?
The InChIKey is OOMQTDZBOWPHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12(20)18-10-16-11-22-19-17(16)15-4-2-13(3-5-15)14-6-8-23(21)9-7-14/h2-6,19H,7-11H2,1H3,(H,18,20).
What are the key properties of N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide?
N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-4-yl]methyl]acetamide is sourced from PubChem (CID 57037218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).