3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine

C16H21N3S2 — CID 79211742

IUPAC3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(C2CSc3ccccc32)s1
InChIInChI=1S/C16H21N3S2/c1-2-9-17-10-5-8-15-18-19-16(21-15)13-11-20-14-7-4-3-6-12(13)14/h3-4,6-7,13,17H,2,5,8-11H2,1H3
InChIKeyBEBOFEBNXJXESC-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.71
Rot. Bonds7

About 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine

3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 79211742) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID79211742
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC Name3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(C2CSc3ccccc32)s1
InChIInChI=1S/C16H21N3S2/c1-2-9-17-10-5-8-15-18-19-16(21-15)13-11-20-14-7-4-3-6-12(13)14/h3-4,6-7,13,17H,2,5,8-11H2,1H3
InChIKeyBEBOFEBNXJXESC-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (CID 79211742) is 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(C2CSc3ccccc32)s1.
What is the InChIKey of 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is BEBOFEBNXJXESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-2-9-17-10-5-8-15-18-19-16(21-15)13-11-20-14-7-4-3-6-12(13)14/h3-4,6-7,13,17H,2,5,8-11H2,1H3.
What are the key properties of 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 319.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 79211742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).