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

C31H38N8O2 — CID 53464468

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C4CCCC4)CC3)c2)nn1
InChIInChI=1S/C31H38N8O2/c1-21-9-10-22(30(40)33-29-17-28(41-35-29)31(2,3)4)16-27(21)39-20-26(34-36-39)23-15-25(19-32-18-23)38-13-11-37(12-14-38)24-7-5-6-8-24/h9-10,15-20,24H,5-8,11-14H2,1-4H3,(H,33,35,40)
InChIKeyURSMWTJTEYWXSV-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.24
Rot. Bonds6

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

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (PubChem CID 53464468) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
PubChem CID53464468
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C4CCCC4)CC3)c2)nn1
InChIInChI=1S/C31H38N8O2/c1-21-9-10-22(30(40)33-29-17-28(41-35-29)31(2,3)4)16-27(21)39-20-26(34-36-39)23-15-25(19-32-18-23)38-13-11-37(12-14-38)24-7-5-6-8-24/h9-10,15-20,24H,5-8,11-14H2,1-4H3,(H,33,35,40)
InChIKeyURSMWTJTEYWXSV-UHFFFAOYSA-N
XLogP5.24
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (CID 53464468) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-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-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(C4CCCC4)CC3)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is URSMWTJTEYWXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-21-9-10-22(30(40)33-29-17-28(41-35-29)31(2,3)4)16-27(21)39-20-26(34-36-39)23-15-25(19-32-18-23)38-13-11-37(12-14-38)24-7-5-6-8-24/h9-10,15-20,24H,5-8,11-14H2,1-4H3,(H,33,35,40).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 554.70 g/mol, XLogP of 5.24, 6 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-cyclopentylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 53464468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).