2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole

C28H35N5O — CID 11999837

IUPAC2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
SMILESCCc1nc(CN2CCN(c3cccc4oc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIInChI=1S/C28H35N5O/c1-6-25-29-19(2)22(30-25)18-32-14-16-33(17-15-32)23-8-7-9-24-26(23)31-27(34-24)20-10-12-21(13-11-20)28(3,4)5/h7-13H,6,14-18H2,1-5H3,(H,29,30)
InChIKeyNTWPPLHQMQRDNT-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.71
Rot. Bonds5

About 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole

2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole (PubChem CID 11999837) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
PubChem CID11999837
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
SMILESCCc1nc(CN2CCN(c3cccc4oc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIInChI=1S/C28H35N5O/c1-6-25-29-19(2)22(30-25)18-32-14-16-33(17-15-32)23-8-7-9-24-26(23)31-27(34-24)20-10-12-21(13-11-20)28(3,4)5/h7-13H,6,14-18H2,1-5H3,(H,29,30)
InChIKeyNTWPPLHQMQRDNT-UHFFFAOYSA-N
XLogP5.71
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole (CID 11999837) is 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole is CCc1nc(CN2CCN(c3cccc4oc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is NTWPPLHQMQRDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-6-25-29-19(2)22(30-25)18-32-14-16-33(17-15-32)23-8-7-9-24-26(23)31-27(34-24)20-10-12-21(13-11-20)28(3,4)5/h7-13H,6,14-18H2,1-5H3,(H,29,30).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole?
2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 457.62 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 11999837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).