1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

C26H28N4OS — CID 20883002

IUPAC1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C26H28N4OS/c1-19-8-10-20(11-9-19)18-30-24-7-3-2-6-23(24)28-26(30)29-14-12-21(13-15-29)25(31)27-17-22-5-4-16-32-22/h2-11,16,21H,12-15,17-18H2,1H3,(H,27,31)
InChIKeyAOAJAGJXWRKYKA-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.99
Rot. Bonds6

About 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 20883002) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
PubChem CID20883002
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESCc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C26H28N4OS/c1-19-8-10-20(11-9-19)18-30-24-7-3-2-6-23(24)28-26(30)29-14-12-21(13-15-29)25(31)27-17-22-5-4-16-32-22/h2-11,16,21H,12-15,17-18H2,1H3,(H,27,31)
InChIKeyAOAJAGJXWRKYKA-UHFFFAOYSA-N
XLogP4.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 20883002) is 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is Cc1ccc(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is AOAJAGJXWRKYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-19-8-10-20(11-9-19)18-30-24-7-3-2-6-23(24)28-26(30)29-14-12-21(13-15-29)25(31)27-17-22-5-4-16-32-22/h2-11,16,21H,12-15,17-18H2,1H3,(H,27,31).
What are the key properties of 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20883002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).