N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine

C13H17N3OS2 — CID 81128365

IUPACN-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESCOc1ccsc1-c1nnc(CCCNC2CC2)s1
InChIInChI=1S/C13H17N3OS2/c1-17-10-6-8-18-12(10)13-16-15-11(19-13)3-2-7-14-9-4-5-9/h6,8-9,14H,2-5,7H2,1H3
InChIKeyJKIBEUVPLMINAV-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.96
Rot. Bonds7

About N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine

N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (PubChem CID 81128365) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
PubChem CID81128365
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC NameN-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESCOc1ccsc1-c1nnc(CCCNC2CC2)s1
InChIInChI=1S/C13H17N3OS2/c1-17-10-6-8-18-12(10)13-16-15-11(19-13)3-2-7-14-9-4-5-9/h6,8-9,14H,2-5,7H2,1H3
InChIKeyJKIBEUVPLMINAV-UHFFFAOYSA-N
XLogP2.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.96
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-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The IUPAC name of N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (CID 81128365) is N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is COc1ccsc1-c1nnc(CCCNC2CC2)s1.
What is the InChIKey of N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The InChIKey is JKIBEUVPLMINAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-17-10-6-8-18-12(10)13-16-15-11(19-13)3-2-7-14-9-4-5-9/h6,8-9,14H,2-5,7H2,1H3.
What are the key properties of N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine has a molecular weight of 295.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is sourced from PubChem (CID 81128365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).