N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C24H31F3N4O3S — CID 155864718

IUPACN-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1snnc1C(=O)NC1CC2(CCN(CCc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4OS.C2HF3O2/c1-16(2)20-19(24-25-28-20)21(27)23-18-14-22(15-18)9-12-26(13-10-22)11-8-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,23,27);(H,6,7)
InChIKeyJSDHLXBMCCPYCN-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.51
Rot. Bonds6

About N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155864718) has the molecular formula C24H31F3N4O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155864718
Molecular FormulaC24H31F3N4O3S
Molecular Weight512.60 g/mol
Exact Mass512.21
IUPAC NameN-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1snnc1C(=O)NC1CC2(CCN(CCc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N4OS.C2HF3O2/c1-16(2)20-19(24-25-28-20)21(27)23-18-14-22(15-18)9-12-26(13-10-22)11-8-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,23,27);(H,6,7)
InChIKeyJSDHLXBMCCPYCN-UHFFFAOYSA-N
XLogP4.51
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide
CID 131682444
propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 171692609
N-[1-(2-phenylethyl)piperidin-4-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 119043011
N-[1-(2-phenylethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 10834269
8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155847491
N-(7-azaspiro[3.5]nonan-2-yl)-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide;hydrochloride
CID 172912279
4-(cyclopropylamino)-1-(2-phenylethyl)piperidine-4-carboxamide
CID 60792929
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171321288
2-[[1-(2-phenylethyl)piperidin-4-yl]amino]propanoic acid
CID 61499758
N-[[4-hydroxy-1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 165352141
propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 155864792

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155864718) is N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)c1snnc1C(=O)NC1CC2(CCN(CCc3ccccc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JSDHLXBMCCPYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.C2HF3O2/c1-16(2)20-19(24-25-28-20)21(27)23-18-14-22(15-18)9-12-26(13-10-22)11-8-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,23,27);(H,6,7).
What are the key properties of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).