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

C30H38N8O2 — CID 118952392

IUPAC3-[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
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCC(C(C)(C)N)CC3)c2)nn1
InChIInChI=1S/C30H38N8O2/c1-19-7-8-20(28(39)33-27-15-26(40-35-27)29(2,3)4)14-25(19)38-18-24(34-36-38)21-13-23(17-32-16-21)37-11-9-22(10-12-37)30(5,6)31/h7-8,13-18,22H,9-12,31H2,1-6H3,(H,33,35,39)
InChIKeyZIVIRZUYKVZIDU-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.13
Rot. Bonds6

About 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

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 (PubChem CID 118952392) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118952392
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name3-[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
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCC(C(C)(C)N)CC3)c2)nn1
InChIInChI=1S/C30H38N8O2/c1-19-7-8-20(28(39)33-27-15-26(40-35-27)29(2,3)4)14-25(19)38-18-24(34-36-38)21-13-23(17-32-16-21)37-11-9-22(10-12-37)30(5,6)31/h7-8,13-18,22H,9-12,31H2,1-6H3,(H,33,35,39)
InChIKeyZIVIRZUYKVZIDU-UHFFFAOYSA-N
XLogP5.13
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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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)-3-[4-[5-(2-fluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
CID 53464656
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
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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
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CID 58180226
4-methyl-3-[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 53465169
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)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563361
N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563418

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCC(C(C)(C)N)CC3)c2)nn1.
What is the InChIKey of 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?
The InChIKey is ZIVIRZUYKVZIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-19-7-8-20(28(39)33-27-15-26(40-35-27)29(2,3)4)14-25(19)38-18-24(34-36-38)21-13-23(17-32-16-21)37-11-9-22(10-12-37)30(5,6)31/h7-8,13-18,22H,9-12,31H2,1-6H3,(H,33,35,39).
What are the key properties of 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?
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 has a molecular weight of 542.69 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118952392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).