methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate

C24H30N4O3S — CID 118339121

IUPACmethyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(O)CC2)sc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N
InChIInChI=1S/C24H30N4O3S/c1-31-24(30)20-21(25)22(32-23(20)27-11-9-17(29)10-12-27)15-7-8-19-18(13-15)26-14-28(19)16-5-3-2-4-6-16/h7-8,13-14,16-17,29H,2-6,9-12,25H2,1H3
InChIKeyAFYSBVIIRMHEMR-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.60
Rot. Bonds4

About methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate

methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate (PubChem CID 118339121) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate
PubChem CID118339121
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Namemethyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(O)CC2)sc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N
InChIInChI=1S/C24H30N4O3S/c1-31-24(30)20-21(25)22(32-23(20)27-11-9-17(29)10-12-27)15-7-8-19-18(13-15)26-14-28(19)16-5-3-2-4-6-16/h7-8,13-14,16-17,29H,2-6,9-12,25H2,1H3
InChIKeyAFYSBVIIRMHEMR-UHFFFAOYSA-N
XLogP4.60
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate (CID 118339121) is methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate is COC(=O)c1c(N2CCC(O)CC2)sc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N.
What is the InChIKey of methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate?
The InChIKey is AFYSBVIIRMHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-31-24(30)20-21(25)22(32-23(20)27-11-9-17(29)10-12-27)15-7-8-19-18(13-15)26-14-28(19)16-5-3-2-4-6-16/h7-8,13-14,16-17,29H,2-6,9-12,25H2,1H3.
What are the key properties of methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate?
methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(1-cyclohexylbenzimidazol-5-yl)-2-(4-hydroxypiperidin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 118339121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).