3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline

C13H16N4S — CID 82484782

IUPAC3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C13H16N4S/c14-11-5-3-4-10(8-11)9-12-15-16-13(18-12)17-6-1-2-7-17/h3-5,8H,1-2,6-7,9,14H2
InChIKeyKTQKVQGTNVWRFY-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.31
Rot. Bonds3

About 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline

3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 82484782) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID82484782
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C13H16N4S/c14-11-5-3-4-10(8-11)9-12-15-16-13(18-12)17-6-1-2-7-17/h3-5,8H,1-2,6-7,9,14H2
InChIKeyKTQKVQGTNVWRFY-UHFFFAOYSA-N
XLogP2.31
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 82484782) is 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline is Nc1cccc(Cc2nnc(N3CCCC3)s2)c1.
What is the InChIKey of 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is KTQKVQGTNVWRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c14-11-5-3-4-10(8-11)9-12-15-16-13(18-12)17-6-1-2-7-17/h3-5,8H,1-2,6-7,9,14H2.
What are the key properties of 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 260.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 82484782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).