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

C12H17N3OS2 — CID 81128254

IUPACN-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(-c2sccc2OC)s1
InChIInChI=1S/C12H17N3OS2/c1-3-6-13-7-4-10-14-15-12(18-10)11-9(16-2)5-8-17-11/h5,8,13H,3-4,6-7H2,1-2H3
InChIKeySNFDLPYUTVUFAT-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.82
Rot. Bonds7

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

N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 81128254) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
PubChem CID81128254
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC NameN-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(-c2sccc2OC)s1
InChIInChI=1S/C12H17N3OS2/c1-3-6-13-7-4-10-14-15-12(18-10)11-9(16-2)5-8-17-11/h5,8,13H,3-4,6-7H2,1-2H3
InChIKeySNFDLPYUTVUFAT-UHFFFAOYSA-N
XLogP2.82
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.82
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 N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (CID 81128254) is N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is CCCNCCc1nnc(-c2sccc2OC)s1.
What is the InChIKey of N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is SNFDLPYUTVUFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-3-6-13-7-4-10-14-15-12(18-10)11-9(16-2)5-8-17-11/h5,8,13H,3-4,6-7H2,1-2H3.
What are the key properties of N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 283.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 81128254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).