N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide

C28H27N5O3 — CID 175063422

IUPACN-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide
SMILESC#CCNC(=O)c1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C28H27N5O3/c1-2-16-29-28(34)24-11-6-23(7-12-24)10-15-27-31-25(21-36-27)20-35-26-13-8-22(9-14-26)5-3-4-18-33-19-17-30-32-33/h1,6-15,17,19,21H,3-5,16,18,20H2,(H,29,34)
InChIKeyGQBVVPSPBCGWRL-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.40
Rot. Bonds12

About N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide

N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide (PubChem CID 175063422) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide.

Molecular Properties

Compound NameN-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide
PubChem CID175063422
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide
SMILESC#CCNC(=O)c1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C28H27N5O3/c1-2-16-29-28(34)24-11-6-23(7-12-24)10-15-27-31-25(21-36-27)20-35-26-13-8-22(9-14-26)5-3-4-18-33-19-17-30-32-33/h1,6-15,17,19,21H,3-5,16,18,20H2,(H,29,34)
InChIKeyGQBVVPSPBCGWRL-UHFFFAOYSA-N
XLogP4.40
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide?
The IUPAC name of N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide (CID 175063422) is N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide.
What is the SMILES notation for N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide?
The canonical SMILES for N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide is C#CCNC(=O)c1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide?
The InChIKey is GQBVVPSPBCGWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-2-16-29-28(34)24-11-6-23(7-12-24)10-15-27-31-25(21-36-27)20-35-26-13-8-22(9-14-26)5-3-4-18-33-19-17-30-32-33/h1,6-15,17,19,21H,3-5,16,18,20H2,(H,29,34).
What are the key properties of N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide?
N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide is sourced from PubChem (CID 175063422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).