N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine

C16H17N3OS — CID 79808204

IUPACN-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine
SMILESCCNC(c1ccccc1)c1nnc(-c2cscc2C)o1
InChIInChI=1S/C16H17N3OS/c1-3-17-14(12-7-5-4-6-8-12)16-19-18-15(20-16)13-10-21-9-11(13)2/h4-10,14,17H,3H2,1-2H3
InChIKeyFQRMKQAHAGJOJS-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.81
Rot. Bonds5

About N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine

N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine (PubChem CID 79808204) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine
PubChem CID79808204
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine
SMILESCCNC(c1ccccc1)c1nnc(-c2cscc2C)o1
InChIInChI=1S/C16H17N3OS/c1-3-17-14(12-7-5-4-6-8-12)16-19-18-15(20-16)13-10-21-9-11(13)2/h4-10,14,17H,3H2,1-2H3
InChIKeyFQRMKQAHAGJOJS-UHFFFAOYSA-N
XLogP3.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine?
The IUPAC name of N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine (CID 79808204) is N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine.
What is the SMILES notation for N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine?
The canonical SMILES for N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine is CCNC(c1ccccc1)c1nnc(-c2cscc2C)o1.
What is the InChIKey of N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine?
The InChIKey is FQRMKQAHAGJOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-3-17-14(12-7-5-4-6-8-12)16-19-18-15(20-16)13-10-21-9-11(13)2/h4-10,14,17H,3H2,1-2H3.
What are the key properties of N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine?
N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine has a molecular weight of 299.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine is sourced from PubChem (CID 79808204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).