1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one

C12H17NO2S — CID 115091092

IUPAC1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cnc(CC2CCCOC2)s1
InChIInChI=1S/C12H17NO2S/c1-9(14)5-11-7-13-12(16-11)6-10-3-2-4-15-8-10/h7,10H,2-6,8H2,1H3
InChIKeyHQECPCMJPXCLND-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one

1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one (PubChem CID 115091092) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
PubChem CID115091092
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cnc(CC2CCCOC2)s1
InChIInChI=1S/C12H17NO2S/c1-9(14)5-11-7-13-12(16-11)6-10-3-2-4-15-8-10/h7,10H,2-6,8H2,1H3
InChIKeyHQECPCMJPXCLND-UHFFFAOYSA-N
XLogP2.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115091091
1-[2-(piperidin-4-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
CID 115090214
N-methyl-1-[2-(oxolan-3-ylmethyl)-1,3-thiazol-5-yl]methanamine
CID 103987689
1-[2-(thiolan-2-yl)-1,3-thiazol-5-yl]propan-2-one
CID 115090502
2-acetyl-N-[2-(oxan-3-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 122561636
1-[2-[[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 167982861
3-(oxan-3-ylmethyl)imidazo[1,5-a]pyridine-6-carboxylic acid
CID 117140259
1-[2-(oxolan-3-ylmethyl)-1,3-oxazol-4-yl]propan-2-one
CID 115082311
3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 115090322
[5-(oxan-3-ylmethyl)-1,2-oxazol-4-yl]methanol
CID 115093628
N-methyl-N-(oxan-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 63706871
1-(oxan-3-yl)butan-2-one
CID 103847209

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one?
The IUPAC name of 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one (CID 115091092) is 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one is CC(=O)Cc1cnc(CC2CCCOC2)s1.
What is the InChIKey of 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one?
The InChIKey is HQECPCMJPXCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(14)5-11-7-13-12(16-11)6-10-3-2-4-15-8-10/h7,10H,2-6,8H2,1H3.
What are the key properties of 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one?
1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one has a molecular weight of 239.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one is sourced from PubChem (CID 115091092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).