2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole

C30H31N5O — CID 11998144

IUPAC2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(-c2nc3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3o2)cc1
InChIInChI=1S/C30H31N5O/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)36-29)35-17-15-34(16-18-35)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3
InChIKeyNTQGVZQOGRZIGL-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.06
Rot. Bonds4

About 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole

2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole (PubChem CID 11998144) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole
PubChem CID11998144
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(-c2nc3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3o2)cc1
InChIInChI=1S/C30H31N5O/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)36-29)35-17-15-34(16-18-35)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3
InChIKeyNTQGVZQOGRZIGL-UHFFFAOYSA-N
XLogP6.06
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole (CID 11998144) is 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole is CC(C)(C)c1ccc(-c2nc3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is NTQGVZQOGRZIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)36-29)35-17-15-34(16-18-35)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole?
2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 477.61 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-7-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 11998144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).