2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate

C13H20N2O2S2 — CID 123810455

IUPAC2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Sc2cncs2)CC1
InChIInChI=1S/C13H20N2O2S2/c1-10(2)8-17-13(16)15-5-3-11(4-6-15)19-12-7-14-9-18-12/h7,9-11H,3-6,8H2,1-2H3
InChIKeyDGXWRRLEAKRQJA-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.49
Rot. Bonds4

About 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate

2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate (PubChem CID 123810455) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate
PubChem CID123810455
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Sc2cncs2)CC1
InChIInChI=1S/C13H20N2O2S2/c1-10(2)8-17-13(16)15-5-3-11(4-6-15)19-12-7-14-9-18-12/h7,9-11H,3-6,8H2,1-2H3
InChIKeyDGXWRRLEAKRQJA-UHFFFAOYSA-N
XLogP3.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate (CID 123810455) is 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(Sc2cncs2)CC1.
What is the InChIKey of 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate?
The InChIKey is DGXWRRLEAKRQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10(2)8-17-13(16)15-5-3-11(4-6-15)19-12-7-14-9-18-12/h7,9-11H,3-6,8H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate?
2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate has a molecular weight of 300.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(1,3-thiazol-5-ylsulfanyl)piperidine-1-carboxylate is sourced from PubChem (CID 123810455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).