2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole

C30H29ClN4O2 — CID 59786298

IUPAC2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole
SMILESClc1ccc(OCc2ccccc2)c(Cc2nc(-c3nc4ccc(CN5CCCCC5)cc4[nH]3)co2)c1
InChIInChI=1S/C30H29ClN4O2/c31-24-10-12-28(36-19-21-7-3-1-4-8-21)23(16-24)17-29-32-27(20-37-29)30-33-25-11-9-22(15-26(25)34-30)18-35-13-5-2-6-14-35/h1,3-4,7-12,15-16,20H,2,5-6,13-14,17-19H2,(H,33,34)
InChIKeyQCBXZRZAXOZRCR-UHFFFAOYSA-N
MW513.04 g/mol
LogP7.03
Rot. Bonds8

About 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole

2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole (PubChem CID 59786298) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole
PubChem CID59786298
Molecular FormulaC30H29ClN4O2
Molecular Weight513.04 g/mol
Exact Mass512.20
IUPAC Name2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole
SMILESClc1ccc(OCc2ccccc2)c(Cc2nc(-c3nc4ccc(CN5CCCCC5)cc4[nH]3)co2)c1
InChIInChI=1S/C30H29ClN4O2/c31-24-10-12-28(36-19-21-7-3-1-4-8-21)23(16-24)17-29-32-27(20-37-29)30-33-25-11-9-22(15-26(25)34-30)18-35-13-5-2-6-14-35/h1,3-4,7-12,15-16,20H,2,5-6,13-14,17-19H2,(H,33,34)
InChIKeyQCBXZRZAXOZRCR-UHFFFAOYSA-N
XLogP7.03
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole?
The IUPAC name of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole (CID 59786298) is 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole is Clc1ccc(OCc2ccccc2)c(Cc2nc(-c3nc4ccc(CN5CCCCC5)cc4[nH]3)co2)c1.
What is the InChIKey of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole?
The InChIKey is QCBXZRZAXOZRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2/c31-24-10-12-28(36-19-21-7-3-1-4-8-21)23(16-24)17-29-32-27(20-37-29)30-33-25-11-9-22(15-26(25)34-30)18-35-13-5-2-6-14-35/h1,3-4,7-12,15-16,20H,2,5-6,13-14,17-19H2,(H,33,34).
What are the key properties of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole?
2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole has a molecular weight of 513.04 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1,3-oxazole is sourced from PubChem (CID 59786298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).