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

C26H29N7O3 — CID 53464532

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC3CCOC3)c2)nn1
InChIInChI=1S/C26H29N7O3/c1-16-5-6-17(25(34)29-24-11-23(36-31-24)26(2,3)4)10-22(16)33-14-21(30-32-33)18-9-20(13-27-12-18)28-19-7-8-35-15-19/h5-6,9-14,19,28H,7-8,15H2,1-4H3,(H,29,31,34)
InChIKeyBUXPYOUBOFZWIB-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.38
Rot. Bonds6

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide (PubChem CID 53464532) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide
PubChem CID53464532
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC3CCOC3)c2)nn1
InChIInChI=1S/C26H29N7O3/c1-16-5-6-17(25(34)29-24-11-23(36-31-24)26(2,3)4)10-22(16)33-14-21(30-32-33)18-9-20(13-27-12-18)28-19-7-8-35-15-19/h5-6,9-14,19,28H,7-8,15H2,1-4H3,(H,29,31,34)
InChIKeyBUXPYOUBOFZWIB-UHFFFAOYSA-N
XLogP4.38
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
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-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide (CID 53464532) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC3CCOC3)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide?
The InChIKey is BUXPYOUBOFZWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-16-5-6-17(25(34)29-24-11-23(36-31-24)26(2,3)4)10-22(16)33-14-21(30-32-33)18-9-20(13-27-12-18)28-19-7-8-35-15-19/h5-6,9-14,19,28H,7-8,15H2,1-4H3,(H,29,31,34).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide has a molecular weight of 487.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 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-(oxolan-3-ylamino)-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 53464532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).