tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate

C13H20N2O2S2 — CID 18538907

IUPACtert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nccs2)CC1
InChIInChI=1S/C13H20N2O2S2/c1-13(2,3)17-12(16)15-7-4-10(5-8-15)19-11-14-6-9-18-11/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyHNKFLXWKMRKOPJ-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate

tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate (PubChem CID 18538907) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate
PubChem CID18538907
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Nametert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nccs2)CC1
InChIInChI=1S/C13H20N2O2S2/c1-13(2,3)17-12(16)15-7-4-10(5-8-15)19-11-14-6-9-18-11/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyHNKFLXWKMRKOPJ-UHFFFAOYSA-N
XLogP3.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate (CID 18538907) is tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2nccs2)CC1.
What is the InChIKey of tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate?
The InChIKey is HNKFLXWKMRKOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-13(2,3)17-12(16)15-7-4-10(5-8-15)19-11-14-6-9-18-11/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate?
tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate has a molecular weight of 300.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-thiazol-2-ylsulfanyl)piperidine-1-carboxylate is sourced from PubChem (CID 18538907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).