methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

C18H29N3O3S — CID 55516956

IUPACmethyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc(C)c1C
InChIInChI=1S/C18H29N3O3S/c1-5-6-9-21-14(3)13(2)19-18(21)25-12-16(22)20-10-7-15(8-11-20)17(23)24-4/h15H,5-12H2,1-4H3
InChIKeyQKVAPLQCVGQELH-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.80
Rot. Bonds7

About methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 55516956) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID55516956
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Namemethyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc(C)c1C
InChIInChI=1S/C18H29N3O3S/c1-5-6-9-21-14(3)13(2)19-18(21)25-12-16(22)20-10-7-15(8-11-20)17(23)24-4/h15H,5-12H2,1-4H3
InChIKeyQKVAPLQCVGQELH-UHFFFAOYSA-N
XLogP2.80
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (CID 55516956) is methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is CCCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc(C)c1C.
What is the InChIKey of methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is QKVAPLQCVGQELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-5-6-9-21-14(3)13(2)19-18(21)25-12-16(22)20-10-7-15(8-11-20)17(23)24-4/h15H,5-12H2,1-4H3.
What are the key properties of methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 367.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55516956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).