3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine

C13H19N3OS2 — CID 81128249

IUPAC3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCOc1csc(-c2nnc(CCCNC(C)C)s2)c1
InChIInChI=1S/C13H19N3OS2/c1-9(2)14-6-4-5-12-15-16-13(19-12)11-7-10(17-3)8-18-11/h7-9,14H,4-6H2,1-3H3
InChIKeyRSKUNWVIPPPFBC-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.21
Rot. Bonds7

About 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine

3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 81128249) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID81128249
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCOc1csc(-c2nnc(CCCNC(C)C)s2)c1
InChIInChI=1S/C13H19N3OS2/c1-9(2)14-6-4-5-12-15-16-13(19-12)11-7-10(17-3)8-18-11/h7-9,14H,4-6H2,1-3H3
InChIKeyRSKUNWVIPPPFBC-UHFFFAOYSA-N
XLogP3.21
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 81128249) is 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is COc1csc(-c2nnc(CCCNC(C)C)s2)c1.
What is the InChIKey of 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is RSKUNWVIPPPFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-9(2)14-6-4-5-12-15-16-13(19-12)11-7-10(17-3)8-18-11/h7-9,14H,4-6H2,1-3H3.
What are the key properties of 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 297.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 81128249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).