4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide

C27H31N5O2S — CID 11569411

IUPAC4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(COc3ccc(CCCCn4ccnn4)cc3)cs2)cc1
InChIInChI=1S/C27H31N5O2S/c1-27(2,3)22-11-9-21(10-12-22)25(33)30-26-29-23(19-35-26)18-34-24-13-7-20(8-14-24)6-4-5-16-32-17-15-28-31-32/h7-15,17,19H,4-6,16,18H2,1-3H3,(H,29,30,33)
InChIKeyVJRFBZAHTJNZHH-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.89
Rot. Bonds10

About 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide

4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11569411) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID11569411
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(COc3ccc(CCCCn4ccnn4)cc3)cs2)cc1
InChIInChI=1S/C27H31N5O2S/c1-27(2,3)22-11-9-21(10-12-22)25(33)30-26-29-23(19-35-26)18-34-24-13-7-20(8-14-24)6-4-5-16-32-17-15-28-31-32/h7-15,17,19H,4-6,16,18H2,1-3H3,(H,29,30,33)
InChIKeyVJRFBZAHTJNZHH-UHFFFAOYSA-N
XLogP5.89
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide (CID 11569411) is 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nc(COc3ccc(CCCCn4ccnn4)cc3)cs2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is VJRFBZAHTJNZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-27(2,3)22-11-9-21(10-12-22)25(33)30-26-29-23(19-35-26)18-34-24-13-7-20(8-14-24)6-4-5-16-32-17-15-28-31-32/h7-15,17,19H,4-6,16,18H2,1-3H3,(H,29,30,33).
What are the key properties of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?
4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 489.65 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11569411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).