1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one

C16H23NO3S — CID 71994883

IUPAC1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-11-20-15-6-3-14(4-7-15)5-8-16(18)17-9-12-21(19)13-10-17/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyYSHIXFWHWOCYAS-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.00
Rot. Bonds6

About 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one

1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one (PubChem CID 71994883) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one
PubChem CID71994883
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-11-20-15-6-3-14(4-7-15)5-8-16(18)17-9-12-21(19)13-10-17/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyYSHIXFWHWOCYAS-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-propoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 119166313
1-(3-methylpiperazin-1-yl)-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 119579077
4-(4-pentoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83932566
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-(4-methylpiperidin-1-yl)-4-(4-propylphenoxy)butan-1-one
CID 19191324
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
CID 124682725
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
2-(4-methoxyphenyl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 110721524
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
1-(4-propoxyphenyl)heptan-4-one
CID 83932327

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one?
The IUPAC name of 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one (CID 71994883) is 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one?
The canonical SMILES for 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one is CCCOc1ccc(CCC(=O)N2CCS(=O)CC2)cc1.
What is the InChIKey of 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one?
The InChIKey is YSHIXFWHWOCYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-11-20-15-6-3-14(4-7-15)5-8-16(18)17-9-12-21(19)13-10-17/h3-4,6-7H,2,5,8-13H2,1H3.
What are the key properties of 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one?
1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 71994883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).