benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

C25H23N5O3 — CID 134346186

IUPACbenzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)CC1
InChIInChI=1S/C25H23N5O3/c31-24(19-8-9-21-22(15-19)28-23(27-21)20-7-4-10-26-16-20)29-11-13-30(14-12-29)25(32)33-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,27,28)
InChIKeyKJPDOWWHJXWFTL-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.72
Rot. Bonds4

About benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 134346186) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
PubChem CID134346186
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Namebenzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)CC1
InChIInChI=1S/C25H23N5O3/c31-24(19-8-9-21-22(15-19)28-23(27-21)20-7-4-10-26-16-20)29-11-13-30(14-12-29)25(32)33-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,27,28)
InChIKeyKJPDOWWHJXWFTL-UHFFFAOYSA-N
XLogP3.72
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2-pyridin-3-yl-3H-benzimidazol-5-yl)methanone
CID 139983113
(2-pyridin-3-yl-3H-benzimidazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 134346217
[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23943754
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
(4-benzylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
CID 100580536
5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884712
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23915831

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (CID 134346186) is benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)CC1.
What is the InChIKey of benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is KJPDOWWHJXWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-24(19-8-9-21-22(15-19)28-23(27-21)20-7-4-10-26-16-20)29-11-13-30(14-12-29)25(32)33-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,27,28).
What are the key properties of benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 134346186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).