(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine

C16H15Cl2N3OS — CID 9042506

IUPAC(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESC[C@@H](c1nnc(-c2cccs2)o1)N(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-10(15-19-20-16(22-15)14-4-3-7-23-14)21(2)9-11-5-6-12(17)8-13(11)18/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyDBVRJSGTSOGMEZ-JTQLQIEISA-N
MW368.29 g/mol
LogP5.30
Rot. Bonds5

About (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine

(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine (PubChem CID 9042506) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
PubChem CID9042506
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESC[C@@H](c1nnc(-c2cccs2)o1)N(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-10(15-19-20-16(22-15)14-4-3-7-23-14)21(2)9-11-5-6-12(17)8-13(11)18/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyDBVRJSGTSOGMEZ-JTQLQIEISA-N
XLogP5.30
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.29
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine (CID 9042506) is (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine is C[C@@H](c1nnc(-c2cccs2)o1)N(C)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
The InChIKey is DBVRJSGTSOGMEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-10(15-19-20-16(22-15)14-4-3-7-23-14)21(2)9-11-5-6-12(17)8-13(11)18/h3-8,10H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine has a molecular weight of 368.29 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine is sourced from PubChem (CID 9042506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).