tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate

C12H18IN3O2S — CID 171659826

IUPACtert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nsc(I)n2)C1
InChIInChI=1S/C12H18IN3O2S/c1-12(2,3)18-11(17)16-6-4-5-8(7-16)9-14-10(13)19-15-9/h8H,4-7H2,1-3H3
InChIKeyWKDDFHRMEONANC-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate

tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate (PubChem CID 171659826) has the molecular formula C12H18IN3O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
PubChem CID171659826
Molecular FormulaC12H18IN3O2S
Molecular Weight395.27 g/mol
Exact Mass395.02
IUPAC Nametert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nsc(I)n2)C1
InChIInChI=1S/C12H18IN3O2S/c1-12(2,3)18-11(17)16-6-4-5-8(7-16)9-14-10(13)19-15-9/h8H,4-7H2,1-3H3
InChIKeyWKDDFHRMEONANC-UHFFFAOYSA-N
XLogP3.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 71871152
Tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-carboxylate
CID 66762121
Tert-butyl 3-(1,2,4-thiadiazol-5-yl)piperidine-1-carboxylate
CID 132081853
Tert-butyl 4-(5-amino-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
CID 141188005
Tert-butyl 4-(5-bromo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
CID 171659993
Tert-butyl 3-(5-methyl-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate;ethane
CID 171660046
Tert-butyl 3-(5-amino-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate
CID 171661387
tert-butyl N-methyl-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate
CID 133320734
Tert-butyl 4-[methyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]piperidine-1-carboxylate
CID 133429980
Tert-butyl 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 133429981
Tert-butyl 4-[methyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]piperidine-1-carboxylate
CID 133429983
Tert-butyl 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 133429984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate (CID 171659826) is tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nsc(I)n2)C1.
What is the InChIKey of tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
The InChIKey is WKDDFHRMEONANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2S/c1-12(2,3)18-11(17)16-6-4-5-8(7-16)9-14-10(13)19-15-9/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate?
tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate has a molecular weight of 395.27 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-iodo-1,2,4-thiadiazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 171659826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).