1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine

C19H20FN3OS — CID 25499221

IUPAC1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
SMILESCN(Cc1ccc(F)cc1)Cc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C19H20FN3OS/c1-23(11-13-6-8-15(20)9-7-13)12-18-21-22-19(24-18)17-10-14-4-2-3-5-16(14)25-17/h6-10H,2-5,11-12H2,1H3
InChIKeyCCLWJRIVRZDPLM-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.45
Rot. Bonds5

About 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine

1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine (PubChem CID 25499221) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
PubChem CID25499221
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
SMILESCN(Cc1ccc(F)cc1)Cc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C19H20FN3OS/c1-23(11-13-6-8-15(20)9-7-13)12-18-21-22-19(24-18)17-10-14-4-2-3-5-16(14)25-17/h6-10H,2-5,11-12H2,1H3
InChIKeyCCLWJRIVRZDPLM-UHFFFAOYSA-N
XLogP4.45
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine (CID 25499221) is 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine is CN(Cc1ccc(F)cc1)Cc1nnc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The InChIKey is CCLWJRIVRZDPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-23(11-13-6-8-15(20)9-7-13)12-18-21-22-19(24-18)17-10-14-4-2-3-5-16(14)25-17/h6-10H,2-5,11-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine?
1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine has a molecular weight of 357.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 25499221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).