5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile

C14H19N3S — CID 79375202

IUPAC5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C2CC3CCC2C3)c1C#N
InChIInChI=1S/C14H19N3S/c1-8(12-6-10-3-4-11(12)5-10)16-14-13(7-15)9(2)17-18-14/h8,10-12,16H,3-6H2,1-2H3
InChIKeyJDPZWGJCOWJNKV-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.56
Rot. Bonds3

About 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375202) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375202
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C2CC3CCC2C3)c1C#N
InChIInChI=1S/C14H19N3S/c1-8(12-6-10-3-4-11(12)5-10)16-14-13(7-15)9(2)17-18-14/h8,10-12,16H,3-6H2,1-2H3
InChIKeyJDPZWGJCOWJNKV-UHFFFAOYSA-N
XLogP3.56
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375202) is 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC(C)C2CC3CCC2C3)c1C#N.
What is the InChIKey of 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is JDPZWGJCOWJNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-8(12-6-10-3-4-11(12)5-10)16-14-13(7-15)9(2)17-18-14/h8,10-12,16H,3-6H2,1-2H3.
What are the key properties of 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 261.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).