N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C18H20ClN3O3S — CID 86907023

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccc(OC)cc2OC)no1)Cc1ccc(Cl)s1
InChIInChI=1S/C18H20ClN3O3S/c1-4-22(10-13-6-8-16(19)26-13)11-17-20-18(21-25-17)14-7-5-12(23-2)9-15(14)24-3/h5-9H,4,10-11H2,1-3H3
InChIKeyIFAWRQCSJXPVDB-UHFFFAOYSA-N
MW393.90 g/mol
LogP4.49
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 86907023) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID86907023
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccc(OC)cc2OC)no1)Cc1ccc(Cl)s1
InChIInChI=1S/C18H20ClN3O3S/c1-4-22(10-13-6-8-16(19)26-13)11-17-20-18(21-25-17)14-7-5-12(23-2)9-15(14)24-3/h5-9H,4,10-11H2,1-3H3
InChIKeyIFAWRQCSJXPVDB-UHFFFAOYSA-N
XLogP4.49
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 86907023) is N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCN(Cc1nc(-c2ccc(OC)cc2OC)no1)Cc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is IFAWRQCSJXPVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-4-22(10-13-6-8-16(19)26-13)11-17-20-18(21-25-17)14-7-5-12(23-2)9-15(14)24-3/h5-9H,4,10-11H2,1-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 393.90 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 86907023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).