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

C27H34N8O2 — CID 53464466

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N(C)CCN(C)C)c2)nn1
InChIInChI=1S/C27H34N8O2/c1-18-8-9-19(26(36)29-25-14-24(37-31-25)27(2,3)4)13-23(18)35-17-22(30-32-35)20-12-21(16-28-15-20)34(7)11-10-33(5)6/h8-9,12-17H,10-11H2,1-7H3,(H,29,31,36)
InChIKeyCXOSOTCBVOKHGH-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.17
Rot. Bonds8

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (PubChem CID 53464466) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
PubChem CID53464466
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N(C)CCN(C)C)c2)nn1
InChIInChI=1S/C27H34N8O2/c1-18-8-9-19(26(36)29-25-14-24(37-31-25)27(2,3)4)13-23(18)35-17-22(30-32-35)20-12-21(16-28-15-20)34(7)11-10-33(5)6/h8-9,12-17H,10-11H2,1-7H3,(H,29,31,36)
InChIKeyCXOSOTCBVOKHGH-UHFFFAOYSA-N
XLogP4.17
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 68035500
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CID 68035728
US8653087, III-358
CID 68036126
US8653087, III-365
CID 68036135
US8653087, III-420
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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-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (CID 53464466) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N(C)CCN(C)C)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is CXOSOTCBVOKHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-18-8-9-19(26(36)29-25-14-24(37-31-25)27(2,3)4)13-23(18)35-17-22(30-32-35)20-12-21(16-28-15-20)34(7)11-10-33(5)6/h8-9,12-17H,10-11H2,1-7H3,(H,29,31,36).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 502.62 g/mol, XLogP of 4.17, 8 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)-3-[4-[5-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 53464466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).