3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide

C26H31N7O2 — CID 53464533

IUPAC3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC(C)(C)C)c2)nn1
InChIInChI=1S/C26H31N7O2/c1-16-8-9-17(24(34)28-23-12-22(35-31-23)25(2,3)4)11-21(16)33-15-20(30-32-33)18-10-19(14-27-13-18)29-26(5,6)7/h8-15,29H,1-7H3,(H,28,31,34)
InChIKeyABLVSEGBGKYZMT-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.39
Rot. Bonds5

About 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide

3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide (PubChem CID 53464533) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
PubChem CID53464533
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC(C)(C)C)c2)nn1
InChIInChI=1S/C26H31N7O2/c1-16-8-9-17(24(34)28-23-12-22(35-31-23)25(2,3)4)11-21(16)33-15-20(30-32-33)18-10-19(14-27-13-18)29-26(5,6)7/h8-15,29H,1-7H3,(H,28,31,34)
InChIKeyABLVSEGBGKYZMT-UHFFFAOYSA-N
XLogP5.39
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
The IUPAC name of 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide (CID 53464533) is 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
The canonical SMILES for 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC(C)(C)C)c2)nn1.
What is the InChIKey of 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
The InChIKey is ABLVSEGBGKYZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-16-8-9-17(24(34)28-23-12-22(35-31-23)25(2,3)4)11-21(16)33-15-20(30-32-33)18-10-19(14-27-13-18)29-26(5,6)7/h8-15,29H,1-7H3,(H,28,31,34).
What are the key properties of 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide has a molecular weight of 473.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(tert-butylamino)-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 53464533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).