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

C25H27N7O2 — CID 53464723

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC3CC3)c2)nn1
InChIInChI=1S/C25H27N7O2/c1-15-5-6-16(24(33)28-23-11-22(34-30-23)25(2,3)4)10-21(15)32-14-20(29-31-32)17-9-19(13-26-12-17)27-18-7-8-18/h5-6,9-14,18,27H,7-8H2,1-4H3,(H,28,30,33)
InChIKeyRIPJDSDGSQEXSS-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.75
Rot. Bonds6

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (PubChem CID 53464723) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
PubChem CID53464723
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC3CC3)c2)nn1
InChIInChI=1S/C25H27N7O2/c1-15-5-6-16(24(33)28-23-11-22(34-30-23)25(2,3)4)10-21(15)32-14-20(29-31-32)17-9-19(13-26-12-17)27-18-7-8-18/h5-6,9-14,18,27H,7-8H2,1-4H3,(H,28,30,33)
InChIKeyRIPJDSDGSQEXSS-UHFFFAOYSA-N
XLogP4.75
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (CID 53464723) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC3CC3)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is RIPJDSDGSQEXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-15-5-6-16(24(33)28-23-11-22(34-30-23)25(2,3)4)10-21(15)32-14-20(29-31-32)17-9-19(13-26-12-17)27-18-7-8-18/h5-6,9-14,18,27H,7-8H2,1-4H3,(H,28,30,33).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 457.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(cyclopropylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 53464723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).