2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine

C13H18N4OS — CID 114916062

IUPAC2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
SMILESCc1csc(-c2nc(N3CCCCCC3)no2)c1N
InChIInChI=1S/C13H18N4OS/c1-9-8-19-11(10(9)14)12-15-13(16-18-12)17-6-4-2-3-5-7-17/h8H,2-7,14H2,1H3
InChIKeyLJLBCQDHHLVABU-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.07
Rot. Bonds2

About 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine (PubChem CID 114916062) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
PubChem CID114916062
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
SMILESCc1csc(-c2nc(N3CCCCCC3)no2)c1N
InChIInChI=1S/C13H18N4OS/c1-9-8-19-11(10(9)14)12-15-13(16-18-12)17-6-4-2-3-5-7-17/h8H,2-7,14H2,1H3
InChIKeyLJLBCQDHHLVABU-UHFFFAOYSA-N
XLogP3.07
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 116808037
2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806836
[4-methyl-5-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]methanamine
CID 116807115
4-methyl-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 103594952
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 116808104
6-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116808091
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)thiophen-3-ol
CID 136994389
[4-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]methanamine
CID 116807104
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 114915968
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 114915935
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol
CID 136994446
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
CID 116808043

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine (CID 114916062) is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine.
What is the SMILES notation for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The canonical SMILES for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine is Cc1csc(-c2nc(N3CCCCCC3)no2)c1N.
What is the InChIKey of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The InChIKey is LJLBCQDHHLVABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-8-19-11(10(9)14)12-15-13(16-18-12)17-6-4-2-3-5-7-17/h8H,2-7,14H2,1H3.
What are the key properties of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine has a molecular weight of 278.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine is sourced from PubChem (CID 114916062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).