methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate

C15H19N3O2S — CID 79634272

IUPACmethyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2ccnc2-c2cccs2)C1
InChIInChI=1S/C15H19N3O2S/c1-20-14(19)15(16)6-2-4-11(10-15)18-8-7-17-13(18)12-5-3-9-21-12/h3,5,7-9,11H,2,4,6,10,16H2,1H3
InChIKeyAKRNXFDTWPANPK-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.60
Rot. Bonds3

About methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate

methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 79634272) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate
PubChem CID79634272
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namemethyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2ccnc2-c2cccs2)C1
InChIInChI=1S/C15H19N3O2S/c1-20-14(19)15(16)6-2-4-11(10-15)18-8-7-17-13(18)12-5-3-9-21-12/h3,5,7-9,11H,2,4,6,10,16H2,1H3
InChIKeyAKRNXFDTWPANPK-UHFFFAOYSA-N
XLogP2.60
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate (CID 79634272) is methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(n2ccnc2-c2cccs2)C1.
What is the InChIKey of methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is AKRNXFDTWPANPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-20-14(19)15(16)6-2-4-11(10-15)18-8-7-17-13(18)12-5-3-9-21-12/h3,5,7-9,11H,2,4,6,10,16H2,1H3.
What are the key properties of methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).