tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate

C27H28ClN5O2 — CID 123697195

IUPACtert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)c1
InChIInChI=1S/C27H28ClN5O2/c1-27(2,3)35-26(34)18-5-4-6-21(15-18)32-11-13-33(14-12-32)24-10-7-19(17-29-24)25-30-22-9-8-20(28)16-23(22)31-25/h4-10,15-17H,11-14H2,1-3H3,(H,30,31)
InChIKeyJWDAVWXLXCDZLJ-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.56
Rot. Bonds4

About tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate

tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate (PubChem CID 123697195) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate
PubChem CID123697195
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Nametert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)c1
InChIInChI=1S/C27H28ClN5O2/c1-27(2,3)35-26(34)18-5-4-6-21(15-18)32-11-13-33(14-12-32)24-10-7-19(17-29-24)25-30-22-9-8-20(28)16-23(22)31-25/h4-10,15-17H,11-14H2,1-3H3,(H,30,31)
InChIKeyJWDAVWXLXCDZLJ-UHFFFAOYSA-N
XLogP5.56
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate
CID 69092664
methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate
CID 56960766
1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-ol
CID 71078479
1-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-cyclohexylethanone
CID 67121672
1-[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
CID 70355583
5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 86713769
methyl 3-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
CID 71110530
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
6-fluoro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-benzimidazole
CID 130271324
5-chloro-6-fluoro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-benzimidazole
CID 130271317
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10113332
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate?
The IUPAC name of tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate (CID 123697195) is tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate?
The canonical SMILES for tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate is CC(C)(C)OC(=O)c1cccc(N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)c1.
What is the InChIKey of tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate?
The InChIKey is JWDAVWXLXCDZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-27(2,3)35-26(34)18-5-4-6-21(15-18)32-11-13-33(14-12-32)24-10-7-19(17-29-24)25-30-22-9-8-20(28)16-23(22)31-25/h4-10,15-17H,11-14H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate?
tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate has a molecular weight of 490.01 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 123697195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).