N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine

C16H20N4S — CID 133399675

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine
SMILESc1ccc(-c2cnc(NCC3CN4CCN3CC4)s2)cc1
InChIInChI=1S/C16H20N4S/c1-2-4-13(5-3-1)15-11-18-16(21-15)17-10-14-12-19-6-8-20(14)9-7-19/h1-5,11,14H,6-10,12H2,(H,17,18)
InChIKeyKVTSXYTXLZCPCZ-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.22
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine (PubChem CID 133399675) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine
PubChem CID133399675
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine
SMILESc1ccc(-c2cnc(NCC3CN4CCN3CC4)s2)cc1
InChIInChI=1S/C16H20N4S/c1-2-4-13(5-3-1)15-11-18-16(21-15)17-10-14-12-19-6-8-20(14)9-7-19/h1-5,11,14H,6-10,12H2,(H,17,18)
InChIKeyKVTSXYTXLZCPCZ-UHFFFAOYSA-N
XLogP2.22
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine (CID 133399675) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine is c1ccc(-c2cnc(NCC3CN4CCN3CC4)s2)cc1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine?
The InChIKey is KVTSXYTXLZCPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-2-4-13(5-3-1)15-11-18-16(21-15)17-10-14-12-19-6-8-20(14)9-7-19/h1-5,11,14H,6-10,12H2,(H,17,18).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine has a molecular weight of 300.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 133399675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).