methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate

C23H30ClN3O3S — CID 178134218

IUPACmethyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate
SMILESCCOc1ccc(Cl)cc1-c1nnc(CN2CC(C(=O)OC)CC3(C2)C(C)C3(C)C)s1
InChIInChI=1S/C23H30ClN3O3S/c1-6-30-18-8-7-16(24)9-17(18)20-26-25-19(31-20)12-27-11-15(21(28)29-5)10-23(13-27)14(2)22(23,3)4/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyLPPYQUXYFPAGLA-UHFFFAOYSA-N
MW464.03 g/mol
LogP4.91
Rot. Bonds6

About methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate

methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate (PubChem CID 178134218) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate
PubChem CID178134218
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Namemethyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate
SMILESCCOc1ccc(Cl)cc1-c1nnc(CN2CC(C(=O)OC)CC3(C2)C(C)C3(C)C)s1
InChIInChI=1S/C23H30ClN3O3S/c1-6-30-18-8-7-16(24)9-17(18)20-26-25-19(31-20)12-27-11-15(21(28)29-5)10-23(13-27)14(2)22(23,3)4/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyLPPYQUXYFPAGLA-UHFFFAOYSA-N
XLogP4.91
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate with MolForge

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Related Compounds

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cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 118336969
methyl 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrrolidine-3-carboxylate
CID 80608083
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
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5-(5-chloro-2-methoxyphenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 61037923
2-(5-chloro-2-methoxyphenyl)-5-[[(5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazole
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1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123
1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073151
(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
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2-(5-chloro-2-ethoxyphenyl)-6-fluorobenzamide
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methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate (CID 178134218) is methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate is CCOc1ccc(Cl)cc1-c1nnc(CN2CC(C(=O)OC)CC3(C2)C(C)C3(C)C)s1.
What is the InChIKey of methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is LPPYQUXYFPAGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-6-30-18-8-7-16(24)9-17(18)20-26-25-19(31-20)12-27-11-15(21(28)29-5)10-23(13-27)14(2)22(23,3)4/h7-9,14-15H,6,10-13H2,1-5H3.
What are the key properties of methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate?
methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 464.03 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[5-(5-chloro-2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,2-trimethyl-7-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 178134218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).