5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine

C16H20N4S — CID 103382579

IUPAC5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NC2CN3CCC2CC3)c1-c1ccccc1
InChIInChI=1S/C16H20N4S/c17-15-14(12-4-2-1-3-5-12)16(21-19-15)18-13-10-20-8-6-11(13)7-9-20/h1-5,11,13,18H,6-10H2,(H2,17,19)
InChIKeyNUFOGPAORIRGRR-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.90
Rot. Bonds3

About 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine

5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine (PubChem CID 103382579) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine
PubChem CID103382579
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NC2CN3CCC2CC3)c1-c1ccccc1
InChIInChI=1S/C16H20N4S/c17-15-14(12-4-2-1-3-5-12)16(21-19-15)18-13-10-20-8-6-11(13)7-9-20/h1-5,11,13,18H,6-10H2,(H2,17,19)
InChIKeyNUFOGPAORIRGRR-UHFFFAOYSA-N
XLogP2.90
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-methyloxolan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine
CID 103383818
5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103363654
5-N-(2,3-dimethylcyclohexyl)-4-phenyl-1,2-thiazole-3,5-diamine
CID 103382541
3-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-cyclopropyl-1,2-thiazole-4-carboxamide
CID 103382582
5-N-(1,3-dimethylpiperidin-4-yl)-4-pyridin-4-yl-1,2-thiazole-3,5-diamine
CID 103365712
3-N-(1-azabicyclo[2.2.2]octan-3-yl)pyrazine-2,3-diamine
CID 102983633
5-N-(2,3-dimethylcyclopentyl)-4-pyridin-3-yl-1,2-thiazole-3,5-diamine
CID 103359786
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
5-N-(2-methyloxolan-3-yl)-4-pyridin-3-yl-1,2-thiazole-3,5-diamine
CID 103364915
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
4-N-(1-azabicyclo[2.2.2]octan-3-yl)-8-phenyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 76637688
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152

Frequently Asked Questions

What is the IUPAC name of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine (CID 103382579) is 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine is Nc1nsc(NC2CN3CCC2CC3)c1-c1ccccc1.
What is the InChIKey of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine?
The InChIKey is NUFOGPAORIRGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c17-15-14(12-4-2-1-3-5-12)16(21-19-15)18-13-10-20-8-6-11(13)7-9-20/h1-5,11,13,18H,6-10H2,(H2,17,19).
What are the key properties of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine?
5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine has a molecular weight of 300.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103382579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).