3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one

C17H20N4O3S — CID 166430512

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCN(c3ccccc3)S2(=O)=O)N=N1
InChIInChI=1S/C17H20N4O3S/c1-2-3-11-17(18-19-17)12-10-16(22)21-14-7-13-20(25(21,23)24)15-8-5-4-6-9-15/h1,4-6,8-9H,3,7,10-14H2
InChIKeyYHZWSVNPXKPZDA-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.33
Rot. Bonds6

About 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one (PubChem CID 166430512) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one
PubChem CID166430512
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCN(c3ccccc3)S2(=O)=O)N=N1
InChIInChI=1S/C17H20N4O3S/c1-2-3-11-17(18-19-17)12-10-16(22)21-14-7-13-20(25(21,23)24)15-8-5-4-6-9-15/h1,4-6,8-9H,3,7,10-14H2
InChIKeyYHZWSVNPXKPZDA-UHFFFAOYSA-N
XLogP2.33
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 139036242
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-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 166409249
3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
CID 166417596
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 166416721
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
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-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934
3-(3-but-3-ynyldiazirin-3-yl)-1-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylpropan-1-one
CID 167746207
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one (CID 166430512) is 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one is C#CCCC1(CCC(=O)N2CCCN(c3ccccc3)S2(=O)=O)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one?
The InChIKey is YHZWSVNPXKPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-3-11-17(18-19-17)12-10-16(22)21-14-7-13-20(25(21,23)24)15-8-5-4-6-9-15/h1,4-6,8-9H,3,7,10-14H2.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one has a molecular weight of 360.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one is sourced from PubChem (CID 166430512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).