5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine

C15H22N4OS — CID 106960597

IUPAC5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(NC2CCCc3sccc32)o1
InChIInChI=1S/C15H22N4OS/c1-15(2,3)16-9-13-18-19-14(20-13)17-11-5-4-6-12-10(11)7-8-21-12/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,19)
InChIKeySAWYJXXINILFOP-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.51
Rot. Bonds4

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

5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106960597) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106960597
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(NC2CCCc3sccc32)o1
InChIInChI=1S/C15H22N4OS/c1-15(2,3)16-9-13-18-19-14(20-13)17-11-5-4-6-12-10(11)7-8-21-12/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,19)
InChIKeySAWYJXXINILFOP-UHFFFAOYSA-N
XLogP3.51
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine (CID 106960597) is 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine is CC(C)(C)NCc1nnc(NC2CCCc3sccc32)o1.
What is the InChIKey of 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is SAWYJXXINILFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-15(2,3)16-9-13-18-19-14(20-13)17-11-5-4-6-12-10(11)7-8-21-12/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,19).
What are the key properties of 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine?
5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 306.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106960597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).