2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole

C18H19F3N4O2S — CID 86650594

IUPAC2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole
SMILESCc1sc(-c2cc(CN=[N+]=[N-])cc(C(F)(F)F)c2)nc1COC1CCCCO1
InChIInChI=1S/C18H19F3N4O2S/c1-11-15(10-27-16-4-2-3-5-26-16)24-17(28-11)13-6-12(9-23-25-22)7-14(8-13)18(19,20)21/h6-8,16H,2-5,9-10H2,1H3
InChIKeyOYCAFRCCUMJLHT-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.99
Rot. Bonds6

About 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole

2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole (PubChem CID 86650594) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole
PubChem CID86650594
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole
SMILESCc1sc(-c2cc(CN=[N+]=[N-])cc(C(F)(F)F)c2)nc1COC1CCCCO1
InChIInChI=1S/C18H19F3N4O2S/c1-11-15(10-27-16-4-2-3-5-26-16)24-17(28-11)13-6-12(9-23-25-22)7-14(8-13)18(19,20)21/h6-8,16H,2-5,9-10H2,1H3
InChIKeyOYCAFRCCUMJLHT-UHFFFAOYSA-N
XLogP5.99
TPSA80.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole (CID 86650594) is 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole is Cc1sc(-c2cc(CN=[N+]=[N-])cc(C(F)(F)F)c2)nc1COC1CCCCO1.
What is the InChIKey of 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole?
The InChIKey is OYCAFRCCUMJLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-11-15(10-27-16-4-2-3-5-26-16)24-17(28-11)13-6-12(9-23-25-22)7-14(8-13)18(19,20)21/h6-8,16H,2-5,9-10H2,1H3.
What are the key properties of 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole?
2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole has a molecular weight of 412.44 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azidomethyl)-5-(trifluoromethyl)phenyl]-5-methyl-4-(oxan-2-yloxymethyl)-1,3-thiazole is sourced from PubChem (CID 86650594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).