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

C28H32N6O3 — CID 159875428

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(CC3CCOCC3)c2)nn1
InChIInChI=1S/C28H32N6O3/c1-18-5-6-21(27(35)30-26-14-25(37-32-26)28(2,3)4)13-24(18)34-17-23(31-33-34)22-12-20(15-29-16-22)11-19-7-9-36-10-8-19/h5-6,12-17,19H,7-11H2,1-4H3,(H,30,32,35)
InChIKeyNSVOQORUOVSXHB-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.14
Rot. Bonds6

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide (PubChem CID 159875428) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide
PubChem CID159875428
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(CC3CCOCC3)c2)nn1
InChIInChI=1S/C28H32N6O3/c1-18-5-6-21(27(35)30-26-14-25(37-32-26)28(2,3)4)13-24(18)34-17-23(31-33-34)22-12-20(15-29-16-22)11-19-7-9-36-10-8-19/h5-6,12-17,19H,7-11H2,1-4H3,(H,30,32,35)
InChIKeyNSVOQORUOVSXHB-UHFFFAOYSA-N
XLogP5.14
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2-fluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
CID 53464656
3-[4-[5-[4-(2-aminopropan-2-yl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 118952392
3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 158599584
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]benzamide
CID 53465240
N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]pyridine-3-carboxamide
CID 45256459
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58180226
N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563361
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563416
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563259
N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172462
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide
CID 162600446

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide (CID 159875428) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(CC3CCOCC3)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide?
The InChIKey is NSVOQORUOVSXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-18-5-6-21(27(35)30-26-14-25(37-32-26)28(2,3)4)13-24(18)34-17-23(31-33-34)22-12-20(15-29-16-22)11-19-7-9-36-10-8-19/h5-6,12-17,19H,7-11H2,1-4H3,(H,30,32,35).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide has a molecular weight of 500.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 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-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 159875428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).