2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine

C17H19FN4OS2 — CID 75522760

IUPAC2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine
SMILESCc1nc(C)c(-c2nnc(SCCN(C)Cc3ccc(F)cc3)o2)s1
InChIInChI=1S/C17H19FN4OS2/c1-11-15(25-12(2)19-11)16-20-21-17(23-16)24-9-8-22(3)10-13-4-6-14(18)7-5-13/h4-7H,8-10H2,1-3H3
InChIKeyJRTCLUFIUBMYHZ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.17
Rot. Bonds7

About 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine

2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine (PubChem CID 75522760) has the molecular formula C17H19FN4OS2 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine
PubChem CID75522760
Molecular FormulaC17H19FN4OS2
Molecular Weight378.50 g/mol
Exact Mass378.10
IUPAC Name2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine
SMILESCc1nc(C)c(-c2nnc(SCCN(C)Cc3ccc(F)cc3)o2)s1
InChIInChI=1S/C17H19FN4OS2/c1-11-15(25-12(2)19-11)16-20-21-17(23-16)24-9-8-22(3)10-13-4-6-14(18)7-5-13/h4-7H,8-10H2,1-3H3
InChIKeyJRTCLUFIUBMYHZ-UHFFFAOYSA-N
XLogP4.17
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine?
The IUPAC name of 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine (CID 75522760) is 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine?
The canonical SMILES for 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine is Cc1nc(C)c(-c2nnc(SCCN(C)Cc3ccc(F)cc3)o2)s1.
What is the InChIKey of 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine?
The InChIKey is JRTCLUFIUBMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS2/c1-11-15(25-12(2)19-11)16-20-21-17(23-16)24-9-8-22(3)10-13-4-6-14(18)7-5-13/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine?
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine has a molecular weight of 378.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 75522760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).