tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate

C14H23N3O2S — CID 18538940

IUPACtert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCn1ccnc1SC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)19-13(18)17-8-5-11(6-9-17)20-12-15-7-10-16(12)4/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyQRAKELWLFMDXKL-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate

tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 18538940) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate
PubChem CID18538940
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCn1ccnc1SC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)19-13(18)17-8-5-11(6-9-17)20-12-15-7-10-16(12)4/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyQRAKELWLFMDXKL-UHFFFAOYSA-N
XLogP2.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate (CID 18538940) is tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate is Cn1ccnc1SC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is QRAKELWLFMDXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-14(2,3)19-13(18)17-8-5-11(6-9-17)20-12-15-7-10-16(12)4/h7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.91, 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-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 18538940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).