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

C17H25N3OS — CID 112799683

IUPACN-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCN(CCC)Cc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C17H25N3OS/c1-3-9-20(10-4-2)12-16-18-19-17(21-16)15-11-13-7-5-6-8-14(13)22-15/h11H,3-10,12H2,1-2H3
InChIKeyZEOVIIIHOXXMKH-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.30
Rot. Bonds7

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

N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 112799683) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID112799683
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCN(CCC)Cc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C17H25N3OS/c1-3-9-20(10-4-2)12-16-18-19-17(21-16)15-11-13-7-5-6-8-14(13)22-15/h11H,3-10,12H2,1-2H3
InChIKeyZEOVIIIHOXXMKH-UHFFFAOYSA-N
XLogP4.30
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 112799683) is N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCN(CCC)Cc1nnc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is ZEOVIIIHOXXMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-3-9-20(10-4-2)12-16-18-19-17(21-16)15-11-13-7-5-6-8-14(13)22-15/h11H,3-10,12H2,1-2H3.
What are the key properties of N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 319.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 112799683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).