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

C27H28N4O3S — CID 44534881

IUPACethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)[nH]c2c1
InChIInChI=1S/C27H28N4O3S/c1-2-34-27(33)19-8-9-21-22(16-19)30-25(29-21)23-10-11-24(35-23)26(32)28-20-12-14-31(15-13-20)17-18-6-4-3-5-7-18/h3-11,16,20H,2,12-15,17H2,1H3,(H,28,32)(H,29,30)
InChIKeyBWFLOPMUIKJCKO-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.86
Rot. Bonds7

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

ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 44534881) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
PubChem CID44534881
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Nameethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)[nH]c2c1
InChIInChI=1S/C27H28N4O3S/c1-2-34-27(33)19-8-9-21-22(16-19)30-25(29-21)23-10-11-24(35-23)26(32)28-20-12-14-31(15-13-20)17-18-6-4-3-5-7-18/h3-11,16,20H,2,12-15,17H2,1H3,(H,28,32)(H,29,30)
InChIKeyBWFLOPMUIKJCKO-UHFFFAOYSA-N
XLogP4.86
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate (CID 44534881) is ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)[nH]c2c1.
What is the InChIKey of ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is BWFLOPMUIKJCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-2-34-27(33)19-8-9-21-22(16-19)30-25(29-21)23-10-11-24(35-23)26(32)28-20-12-14-31(15-13-20)17-18-6-4-3-5-7-18/h3-11,16,20H,2,12-15,17H2,1H3,(H,28,32)(H,29,30).
What are the key properties of ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 44534881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).