1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C17H17F3N4O3S — CID 171688687

IUPAC1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC(c2ccccc2)C12CCN(c1nncs1)CC2
InChIInChI=1S/C15H16N4OS.C2HF3O2/c20-13-15(12(17-13)11-4-2-1-3-5-11)6-8-19(9-7-15)14-18-16-10-21-14;3-2(4,5)1(6)7/h1-5,10,12H,6-9H2,(H,17,20);(H,6,7)
InChIKeyPWOBZAOFGNFIEO-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.63
Rot. Bonds2

About 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 171688687) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID171688687
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC(c2ccccc2)C12CCN(c1nncs1)CC2
InChIInChI=1S/C15H16N4OS.C2HF3O2/c20-13-15(12(17-13)11-4-2-1-3-5-11)6-8-19(9-7-15)14-18-16-10-21-14;3-2(4,5)1(6)7/h1-5,10,12H,6-9H2,(H,17,20);(H,6,7)
InChIKeyPWOBZAOFGNFIEO-UHFFFAOYSA-N
XLogP2.63
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 125180932
N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747040
morpholin-4-yl-[6-(1,3,4-thiadiazol-2-yl)-6-azaspiro[2.5]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155840662
N-cyclopropyl-5-(1,3,4-thiadiazol-2-yl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827951
acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66881287
[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 11559214
(3R)-N-methyl-8-(1,3,4-thiadiazol-2-yl)-8-azaspiro[4.5]decane-3-carboxamide
CID 97396826
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855181
1-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 127023074
2-phenyl-1'-(1,3,4-thiadiazol-2-yl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155497143
N-(cyclopropylmethyl)-9-(1,3,4-thiadiazol-2-yl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155824222
(3R)-N-propan-2-yl-8-(1,3,4-thiadiazol-2-yl)-8-azaspiro[4.5]decane-3-carboxamide
CID 97415499

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 171688687) is 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC(c2ccccc2)C12CCN(c1nncs1)CC2.
What is the InChIKey of 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PWOBZAOFGNFIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS.C2HF3O2/c20-13-15(12(17-13)11-4-2-1-3-5-11)6-8-19(9-7-15)14-18-16-10-21-14;3-2(4,5)1(6)7/h1-5,10,12H,6-9H2,(H,17,20);(H,6,7).
What are the key properties of 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 414.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7-(1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171688687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).