4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline

C15H19N5S — CID 10214942

IUPAC4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(N3CCN4CCC3CC4)s2)cc1
InChIInChI=1S/C15H19N5S/c16-12-3-1-11(2-4-12)14-17-18-15(21-14)20-10-9-19-7-5-13(20)6-8-19/h1-4,13H,5-10,16H2
InChIKeyQCBBMKUPNMJZFQ-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.07
Rot. Bonds2

About 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline

4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 10214942) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline
PubChem CID10214942
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(N3CCN4CCC3CC4)s2)cc1
InChIInChI=1S/C15H19N5S/c16-12-3-1-11(2-4-12)14-17-18-15(21-14)20-10-9-19-7-5-13(20)6-8-19/h1-4,13H,5-10,16H2
InChIKeyQCBBMKUPNMJZFQ-UHFFFAOYSA-N
XLogP2.07
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-3-yl)-1,3,4-thiadiazole
CID 10171592
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole
CID 10171807
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole
CID 10215816
2-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,4-oxadiazole
CID 10356202
4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 10214797
2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine
CID 96669830
2-(4-methylphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 53319171
5-(4-cyclopropyloxyphenyl)-1,3,4-thiadiazol-2-amine
CID 114520379
2-(4-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 53317859
2-(4-chlorophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 10040739
2-(4-bromophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole;hydrochloride
CID 67281212
2-phenyl-5-(4-pyrrolidin-2-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 167788420

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline (CID 10214942) is 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline is Nc1ccc(-c2nnc(N3CCN4CCC3CC4)s2)cc1.
What is the InChIKey of 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is QCBBMKUPNMJZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c16-12-3-1-11(2-4-12)14-17-18-15(21-14)20-10-9-19-7-5-13(20)6-8-19/h1-4,13H,5-10,16H2.
What are the key properties of 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline?
4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 301.42 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 10214942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).