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

C28H34N8O2 — CID 53465240

IUPACN-(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
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCCN(C)CC3)c2)nn1
InChIInChI=1S/C28H34N8O2/c1-19-7-8-20(27(37)30-26-15-25(38-32-26)28(2,3)4)14-24(19)36-18-23(31-33-36)21-13-22(17-29-16-21)35-10-6-9-34(5)11-12-35/h7-8,13-18H,6,9-12H2,1-5H3,(H,30,32,37)
InChIKeyBWUZXLRHKZXGGK-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.32
Rot. Bonds5

About 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

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 (PubChem CID 53465240) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53465240
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC NameN-(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
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCCN(C)CC3)c2)nn1
InChIInChI=1S/C28H34N8O2/c1-19-7-8-20(27(37)30-26-15-25(38-32-26)28(2,3)4)14-24(19)36-18-23(31-33-36)21-13-22(17-29-16-21)35-10-6-9-34(5)11-12-35/h7-8,13-18H,6,9-12H2,1-5H3,(H,30,32,37)
InChIKeyBWUZXLRHKZXGGK-UHFFFAOYSA-N
XLogP4.32
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2-fluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
CID 53464656
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)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563259
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
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
4-methyl-3-[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 53465169
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563415
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563416
5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
CID 53464284
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCCN(C)CC3)c2)nn1.
What is the InChIKey of 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?
The InChIKey is BWUZXLRHKZXGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-19-7-8-20(27(37)30-26-15-25(38-32-26)28(2,3)4)14-24(19)36-18-23(31-33-36)21-13-22(17-29-16-21)35-10-6-9-34(5)11-12-35/h7-8,13-18H,6,9-12H2,1-5H3,(H,30,32,37).
What are the key properties of 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?
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 has a molecular weight of 514.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 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-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 53465240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).