3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one

C16H25N3O2S — CID 146152975

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCS(=O)C(CC)(CC)C2)N=N1
InChIInChI=1S/C16H25N3O2S/c1-4-7-9-16(17-18-16)10-8-14(20)19-11-12-22(21)15(5-2,6-3)13-19/h1H,5-13H2,2-3H3
InChIKeyZROAWHFSIHWXTB-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.49
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 146152975) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID146152975
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCS(=O)C(CC)(CC)C2)N=N1
InChIInChI=1S/C16H25N3O2S/c1-4-7-9-16(17-18-16)10-8-14(20)19-11-12-22(21)15(5-2,6-3)13-19/h1H,5-13H2,2-3H3
InChIKeyZROAWHFSIHWXTB-UHFFFAOYSA-N
XLogP2.49
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-2-(1-hydroxycyclopentyl)ethanone
CID 136532161
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile
CID 146149806
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 154769464
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]propan-1-one
CID 166418106
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one
CID 167746207

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one (CID 146152975) is 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one is C#CCCC1(CCC(=O)N2CCS(=O)C(CC)(CC)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is ZROAWHFSIHWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-7-9-16(17-18-16)10-8-14(20)19-11-12-22(21)15(5-2,6-3)13-19/h1H,5-13H2,2-3H3.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 146152975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).