2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate

C27H26N4O5 — CID 70026602

IUPAC2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate
SMILESCC(=O)N1CCN(CCOC(=O)c2cccc(C(=O)n3cnc4cc(-c5ccoc5)ccc43)c2)CC1
InChIInChI=1S/C27H26N4O5/c1-19(32)30-10-8-29(9-11-30)12-14-36-27(34)22-4-2-3-21(15-22)26(33)31-18-28-24-16-20(5-6-25(24)31)23-7-13-35-17-23/h2-7,13,15-18H,8-12,14H2,1H3
InChIKeyMHVBIVCSRLEZAO-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.31
Rot. Bonds6

About 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate

2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate (PubChem CID 70026602) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate
PubChem CID70026602
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate
SMILESCC(=O)N1CCN(CCOC(=O)c2cccc(C(=O)n3cnc4cc(-c5ccoc5)ccc43)c2)CC1
InChIInChI=1S/C27H26N4O5/c1-19(32)30-10-8-29(9-11-30)12-14-36-27(34)22-4-2-3-21(15-22)26(33)31-18-28-24-16-20(5-6-25(24)31)23-7-13-35-17-23/h2-7,13,15-18H,8-12,14H2,1H3
InChIKeyMHVBIVCSRLEZAO-UHFFFAOYSA-N
XLogP3.31
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate
CID 54298045
ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate
CID 22330195
3-[5-(furan-3-yl)benzimidazol-1-yl]phenol
CID 70101805
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate
CID 146365973
2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330133
[4-(1-methylbenzimidazol-5-yl)phenyl]-[4-(oxetan-2-ylmethyl)piperazin-1-yl]methanone
CID 134274078
(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22330201
4-[3-(furan-3-yl)benzoyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 126766377

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate (CID 70026602) is 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate is CC(=O)N1CCN(CCOC(=O)c2cccc(C(=O)n3cnc4cc(-c5ccoc5)ccc43)c2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate?
The InChIKey is MHVBIVCSRLEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-19(32)30-10-8-29(9-11-30)12-14-36-27(34)22-4-2-3-21(15-22)26(33)31-18-28-24-16-20(5-6-25(24)31)23-7-13-35-17-23/h2-7,13,15-18H,8-12,14H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate?
2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate has a molecular weight of 486.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate is sourced from PubChem (CID 70026602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).