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

C30H38N8O2 — CID 53464467

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C(C)(C)C)CC3)c2)nn1
InChIInChI=1S/C30H38N8O2/c1-20-8-9-21(28(39)32-27-16-26(40-34-27)29(2,3)4)15-25(20)38-19-24(33-35-38)22-14-23(18-31-17-22)36-10-12-37(13-11-36)30(5,6)7/h8-9,14-19H,10-13H2,1-7H3,(H,32,34,39)
InChIKeyTUCUDNSITLYEKY-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.10
Rot. Bonds5

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (PubChem CID 53464467) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
PubChem CID53464467
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C(C)(C)C)CC3)c2)nn1
InChIInChI=1S/C30H38N8O2/c1-20-8-9-21(28(39)32-27-16-26(40-34-27)29(2,3)4)15-25(20)38-19-24(33-35-38)22-14-23(18-31-17-22)36-10-12-37(13-11-36)30(5,6)7/h8-9,14-19H,10-13H2,1-7H3,(H,32,34,39)
InChIKeyTUCUDNSITLYEKY-UHFFFAOYSA-N
XLogP5.10
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide with MolForge

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Related Compounds

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
3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 68035499
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
US8653087, III-86
CID 68035714
US8653087, III-91
CID 68035722
US8653087, III-93
CID 68035728
US8653087, III-364
CID 68036125
US8653087, III-358
CID 68036126
US8653087, III-363
CID 68036134
US8653087, III-365
CID 68036135
US8653087, III-398
CID 68036176
US8653087, III-420
CID 68036211

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (CID 53464467) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-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-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C(C)(C)C)CC3)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is TUCUDNSITLYEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-20-8-9-21(28(39)32-27-16-26(40-34-27)29(2,3)4)15-25(20)38-19-24(33-35-38)22-14-23(18-31-17-22)36-10-12-37(13-11-36)30(5,6)7/h8-9,14-19H,10-13H2,1-7H3,(H,32,34,39).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 542.69 g/mol, XLogP of 5.10, 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)-3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 53464467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).