methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate

C16H24N4O3S — CID 119796351

IUPACmethyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)CC2CC3CCC(C2)N3)s1
InChIInChI=1S/C16H24N4O3S/c1-23-15(22)4-2-3-14-19-20-16(24-14)18-13(21)9-10-7-11-5-6-12(8-10)17-11/h10-12,17H,2-9H2,1H3,(H,18,20,21)
InChIKeySZDMYLMAWJYZFJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.89
Rot. Bonds7

About methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate

methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate (PubChem CID 119796351) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
PubChem CID119796351
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Namemethyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)CC2CC3CCC(C2)N3)s1
InChIInChI=1S/C16H24N4O3S/c1-23-15(22)4-2-3-14-19-20-16(24-14)18-13(21)9-10-7-11-5-6-12(8-10)17-11/h10-12,17H,2-9H2,1H3,(H,18,20,21)
InChIKeySZDMYLMAWJYZFJ-UHFFFAOYSA-N
XLogP1.89
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate with MolForge

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Related Compounds

methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796335
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyclohexylacetamide
CID 52896832
methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 95981211
methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
N-(4-acetyl-1,3-thiazol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 79615397
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293
methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796372
methyl 4-[5-[(2-amino-3-methylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796360
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 79610580
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
CID 119677545
methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate
CID 56794359
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 79610790

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate (CID 119796351) is methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate is COC(=O)CCCc1nnc(NC(=O)CC2CC3CCC(C2)N3)s1.
What is the InChIKey of methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
The InChIKey is SZDMYLMAWJYZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-23-15(22)4-2-3-14-19-20-16(24-14)18-13(21)9-10-7-11-5-6-12(8-10)17-11/h10-12,17H,2-9H2,1H3,(H,18,20,21).
What are the key properties of methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate has a molecular weight of 352.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate is sourced from PubChem (CID 119796351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).