N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine

C16H20N4S — CID 154859937

IUPACN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESc1ccc(-c2nsc(NCC34CCCN3CCC4)n2)cc1
InChIInChI=1S/C16H20N4S/c1-2-6-13(7-3-1)14-18-15(21-19-14)17-12-16-8-4-10-20(16)11-5-9-16/h1-3,6-7H,4-5,8-12H2,(H,17,18,19)
InChIKeyUYOXNTYNZXXGGX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.25
Rot. Bonds4

About N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine

N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine (PubChem CID 154859937) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine
PubChem CID154859937
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESc1ccc(-c2nsc(NCC34CCCN3CCC4)n2)cc1
InChIInChI=1S/C16H20N4S/c1-2-6-13(7-3-1)14-18-15(21-19-14)17-12-16-8-4-10-20(16)11-5-9-16/h1-3,6-7H,4-5,8-12H2,(H,17,18,19)
InChIKeyUYOXNTYNZXXGGX-UHFFFAOYSA-N
XLogP3.25
TPSA41.05 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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine (CID 154859937) is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine is c1ccc(-c2nsc(NCC34CCCN3CCC4)n2)cc1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine?
The InChIKey is UYOXNTYNZXXGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-2-6-13(7-3-1)14-18-15(21-19-14)17-12-16-8-4-10-20(16)11-5-9-16/h1-3,6-7H,4-5,8-12H2,(H,17,18,19).
What are the key properties of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine?
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine has a molecular weight of 300.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-3-phenyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 154859937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).