methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate

C26H26N4O3S — CID 44534658

IUPACmethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)[nH]c2c1
InChIInChI=1S/C26H26N4O3S/c1-33-26(32)18-7-8-20-21(15-18)29-24(28-20)22-9-10-23(34-22)25(31)27-19-11-13-30(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19H,11-14,16H2,1H3,(H,27,31)(H,28,29)
InChIKeyDAAPQIZFKUBAAQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.47
Rot. Bonds6

About methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 44534658) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
PubChem CID44534658
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Namemethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)[nH]c2c1
InChIInChI=1S/C26H26N4O3S/c1-33-26(32)18-7-8-20-21(15-18)29-24(28-20)22-9-10-23(34-22)25(31)27-19-11-13-30(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19H,11-14,16H2,1H3,(H,27,31)(H,28,29)
InChIKeyDAAPQIZFKUBAAQ-UHFFFAOYSA-N
XLogP4.47
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate (CID 44534658) is methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)[nH]c2c1.
What is the InChIKey of methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is DAAPQIZFKUBAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-33-26(32)18-7-8-20-21(15-18)29-24(28-20)22-9-10-23(34-22)25(31)27-19-11-13-30(14-12-19)16-17-5-3-2-4-6-17/h2-10,15,19H,11-14,16H2,1H3,(H,27,31)(H,28,29).
What are the key properties of methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 474.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 44534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).