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

C25H29N7O2 — CID 53464591

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC(C)C)c2)nn1
InChIInChI=1S/C25H29N7O2/c1-15(2)27-19-9-18(12-26-13-19)20-14-32(31-29-20)21-10-17(8-7-16(21)3)24(33)28-23-11-22(34-30-23)25(4,5)6/h7-15,27H,1-6H3,(H,28,30,33)
InChIKeyAUXAQWRWLDBOGS-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.00
Rot. Bonds6

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide (PubChem CID 53464591) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide
PubChem CID53464591
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC(C)C)c2)nn1
InChIInChI=1S/C25H29N7O2/c1-15(2)27-19-9-18(12-26-13-19)20-14-32(31-29-20)21-10-17(8-7-16(21)3)24(33)28-23-11-22(34-30-23)25(4,5)6/h7-15,27H,1-6H3,(H,28,30,33)
InChIKeyAUXAQWRWLDBOGS-UHFFFAOYSA-N
XLogP5.00
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002975
N-Ethyl-4-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenylamino)-5-methylpyrrolo[1,2-f][1,2,4]triazine-6-carboxamide
CID 10319912
3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
CID 10389147
5-amino-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
CID 52943788
5-(ethylamino)-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
CID 52944121
US8653087, III-364
CID 68036125
US8653087, III-358
CID 68036126
US8653087, III-365
CID 68036135
US8653087, III-481
CID 68036281
US8653087, III-592
CID 68036423
US8653087, III-598
CID 68036428
US8653087, III-603
CID 68036433

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-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-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide (CID 53464591) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-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-(propan-2-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-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(NC(C)C)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide?
The InChIKey is AUXAQWRWLDBOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-15(2)27-19-9-18(12-26-13-19)20-14-32(31-29-20)21-10-17(8-7-16(21)3)24(33)28-23-11-22(34-30-23)25(4,5)6/h7-15,27H,1-6H3,(H,28,30,33).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 5.00, 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)-4-methyl-3-[4-[5-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 53464591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).