methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate

C22H26ClN3O3S — CID 71184587

IUPACmethyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)C2=O)s1
InChIInChI=1S/C22H26ClN3O3S/c1-29-20(27)18-5-6-19(30-18)26-12-11-25(21(26)28)17-7-9-22(14-24,10-8-17)15-3-2-4-16(23)13-15/h2-6,13,17H,7-12,14,24H2,1H3
InChIKeyZPZFZPDSJRNLCY-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.27
Rot. Bonds5

About methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate

methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate (PubChem CID 71184587) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate
PubChem CID71184587
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Namemethyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)C2=O)s1
InChIInChI=1S/C22H26ClN3O3S/c1-29-20(27)18-5-6-19(30-18)26-12-11-25(21(26)28)17-7-9-22(14-24,10-8-17)15-3-2-4-16(23)13-15/h2-6,13,17H,7-12,14,24H2,1H3
InChIKeyZPZFZPDSJRNLCY-UHFFFAOYSA-N
XLogP4.27
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate (CID 71184587) is methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate is COC(=O)c1ccc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)C2=O)s1.
What is the InChIKey of methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate?
The InChIKey is ZPZFZPDSJRNLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-29-20(27)18-5-6-19(30-18)26-12-11-25(21(26)28)17-7-9-22(14-24,10-8-17)15-3-2-4-16(23)13-15/h2-6,13,17H,7-12,14,24H2,1H3.
What are the key properties of methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate?
methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate has a molecular weight of 447.99 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 71184587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).