tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C22H29FN4O2S — CID 118386250

IUPACtert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(c1ccc(F)cc1)c1nsc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)n1
InChIInChI=1S/C22H29FN4O2S/c1-15(16-5-7-17(23)8-6-16)18-24-19(30-25-18)27-13-22(14-27)9-11-26(12-10-22)20(28)29-21(2,3)4/h5-8,15H,9-14H2,1-4H3
InChIKeyKETJFQZIBSXIAY-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 118386250) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID118386250
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Nametert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(c1ccc(F)cc1)c1nsc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)n1
InChIInChI=1S/C22H29FN4O2S/c1-15(16-5-7-17(23)8-6-16)18-24-19(30-25-18)27-13-22(14-27)9-11-26(12-10-22)20(28)29-21(2,3)4/h5-8,15H,9-14H2,1-4H3
InChIKeyKETJFQZIBSXIAY-UHFFFAOYSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 130404438
tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate
CID 59367875
CID 89265211
CID 89265211
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
3-methyl-2-[3-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]butanoic acid
CID 156885263
tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 163385674
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 5-(difluoromethyl)-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 168998443
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 7-fluorospiro[2,4-dihydro-1H-quinoline-3,4'-piperidine]-1'-carboxylate
CID 66570818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 118386250) is tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(c1ccc(F)cc1)c1nsc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)n1.
What is the InChIKey of tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KETJFQZIBSXIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-15(16-5-7-17(23)8-6-16)18-24-19(30-25-18)27-13-22(14-27)9-11-26(12-10-22)20(28)29-21(2,3)4/h5-8,15H,9-14H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 118386250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).