2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine

C14H18N4S — CID 96669830

IUPAC2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine
SMILESNCCc1ccc(-c2nnc(N3CCCC3)s2)cc1
InChIInChI=1S/C14H18N4S/c15-8-7-11-3-5-12(6-4-11)13-16-17-14(19-13)18-9-1-2-10-18/h3-6H,1-2,7-10,15H2
InChIKeyJQNFLALTIZRSTD-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.31
Rot. Bonds4

About 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine

2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine (PubChem CID 96669830) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine
PubChem CID96669830
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine
SMILESNCCc1ccc(-c2nnc(N3CCCC3)s2)cc1
InChIInChI=1S/C14H18N4S/c15-8-7-11-3-5-12(6-4-11)13-16-17-14(19-13)18-9-1-2-10-18/h3-6H,1-2,7-10,15H2
InChIKeyJQNFLALTIZRSTD-UHFFFAOYSA-N
XLogP2.31
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine (CID 96669830) is 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine is NCCc1ccc(-c2nnc(N3CCCC3)s2)cc1.
What is the InChIKey of 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine?
The InChIKey is JQNFLALTIZRSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c15-8-7-11-3-5-12(6-4-11)13-16-17-14(19-13)18-9-1-2-10-18/h3-6H,1-2,7-10,15H2.
What are the key properties of 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine?
2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine has a molecular weight of 274.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine is sourced from PubChem (CID 96669830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).