N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide

C27H32N8O2 — CID 53464406

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-19(26(36)29-25-14-24(37-31-25)27(2,3)4)13-23(18)35-17-22(30-32-35)20-12-21(16-28-15-20)34-10-8-33(5)9-11-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,31,36)
InChIKeyDRRAGFXUNAAEDE-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.93
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide (PubChem CID 53464406) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide
PubChem CID53464406
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-19(26(36)29-25-14-24(37-31-25)27(2,3)4)13-23(18)35-17-22(30-32-35)20-12-21(16-28-15-20)34-10-8-33(5)9-11-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,31,36)
InChIKeyDRRAGFXUNAAEDE-UHFFFAOYSA-N
XLogP3.93
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide (CID 53464406) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide?
The InChIKey is DRRAGFXUNAAEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-18-6-7-19(26(36)29-25-14-24(37-31-25)27(2,3)4)13-23(18)35-17-22(30-32-35)20-12-21(16-28-15-20)34-10-8-33(5)9-11-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,31,36).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide has a molecular weight of 500.61 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 53464406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).