3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid

C15H23F3N4O3S — CID 19804288

IUPAC3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCCCCCCCOc1nsnc1C1CN=CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4OS.C2HF3O2/c1-2-3-4-5-6-7-18-13-12(16-19-17-13)11-8-14-10-15-9-11;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3,(H,14,15);(H,6,7)
InChIKeyZAQZNALORFSHPW-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.24
Rot. Bonds8

About 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid

3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 19804288) has the molecular formula C15H23F3N4O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID19804288
Molecular FormulaC15H23F3N4O3S
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCCCCCCCOc1nsnc1C1CN=CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4OS.C2HF3O2/c1-2-3-4-5-6-7-18-13-12(16-19-17-13)11-8-14-10-15-9-11;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3,(H,14,15);(H,6,7)
InChIKeyZAQZNALORFSHPW-UHFFFAOYSA-N
XLogP3.24
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
CID 19417671
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CID 67770196
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
CID 70199408
3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole;oxalic acid
CID 19016541
3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
CID 22401385
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid
CID 57000720
(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
CID 177224992
(2S)-2-amino-3-docosoxypropanal;2,2,2-trifluoroacetic acid
CID 173063292
pentane;2,2,2-trifluoroacetic acid
CID 161039566
octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid (CID 19804288) is 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid is CCCCCCCOc1nsnc1C1CN=CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZAQZNALORFSHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS.C2HF3O2/c1-2-3-4-5-6-7-18-13-12(16-19-17-13)11-8-14-10-15-9-11;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3,(H,14,15);(H,6,7).
What are the key properties of 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid?
3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 396.44 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19804288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).