5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile

C17H23N3S — CID 79370771

IUPAC5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C23CC4CC(CC(C4)C2)C3)c1C#N
InChIInChI=1S/C17H23N3S/c1-10-15(9-18)16(21-20-10)19-11(2)17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14,19H,3-8H2,1-2H3
InChIKeyGTSRRAXMZQVYAY-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.34
Rot. Bonds3

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

5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79370771) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79370771
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C23CC4CC(CC(C4)C2)C3)c1C#N
InChIInChI=1S/C17H23N3S/c1-10-15(9-18)16(21-20-10)19-11(2)17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14,19H,3-8H2,1-2H3
InChIKeyGTSRRAXMZQVYAY-UHFFFAOYSA-N
XLogP4.34
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79370771) is 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC(C)C23CC4CC(CC(C4)C2)C3)c1C#N.
What is the InChIKey of 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is GTSRRAXMZQVYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-10-15(9-18)16(21-20-10)19-11(2)17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14,19H,3-8H2,1-2H3.
What are the key properties of 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 301.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-adamantyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79370771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).