5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide

C27H32N8O2 — CID 53464346

IUPAC5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-20(29-26(36)22-14-25(37-31-22)27(2,3)4)13-24(18)35-17-23(30-32-35)19-12-21(16-28-15-19)34-10-8-33(5)9-11-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,36)
InChIKeySTWRVWDECRFHAL-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.93
Rot. Bonds5

About 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 53464346) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID53464346
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-20(29-26(36)22-14-25(37-31-22)27(2,3)4)13-24(18)35-17-23(30-32-35)19-12-21(16-28-15-19)34-10-8-33(5)9-11-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,36)
InChIKeySTWRVWDECRFHAL-UHFFFAOYSA-N
XLogP3.93
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide (CID 53464346) is 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1.
What is the InChIKey of 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is STWRVWDECRFHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-18-6-7-20(29-26(36)22-14-25(37-31-22)27(2,3)4)13-24(18)35-17-23(30-32-35)19-12-21(16-28-15-19)34-10-8-33(5)9-11-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,36).
What are the key properties of 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide?
5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 53464346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).