5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole

C26H31N5O — CID 44573585

IUPAC5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIInChI=1S/C26H31N5O/c1-18-23(32-17-27-18)16-30-12-14-31(15-13-30)22-7-5-6-21-24(22)29-25(28-21)19-8-10-20(11-9-19)26(2,3)4/h5-11,17H,12-16H2,1-4H3,(H,28,29)
InChIKeyCRGWNCVWUAJNON-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.15
Rot. Bonds4

About 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole

5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole (PubChem CID 44573585) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole
PubChem CID44573585
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIInChI=1S/C26H31N5O/c1-18-23(32-17-27-18)16-30-12-14-31(15-13-30)22-7-5-6-21-24(22)29-25(28-21)19-8-10-20(11-9-19)26(2,3)4/h5-11,17H,12-16H2,1-4H3,(H,28,29)
InChIKeyCRGWNCVWUAJNON-UHFFFAOYSA-N
XLogP5.15
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole?
The IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole (CID 44573585) is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole is Cc1ncoc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1.
What is the InChIKey of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole?
The InChIKey is CRGWNCVWUAJNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-18-23(32-17-27-18)16-30-12-14-31(15-13-30)22-7-5-6-21-24(22)29-25(28-21)19-8-10-20(11-9-19)26(2,3)4/h5-11,17H,12-16H2,1-4H3,(H,28,29).
What are the key properties of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole?
5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole has a molecular weight of 429.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 44573585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).