5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile

C15H19N3S — CID 79375448

IUPAC5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC23CC4CC(CC(C4)C2)C3)c1C#N
InChIInChI=1S/C15H19N3S/c1-9-13(8-16)14(19-18-9)17-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12,17H,2-7H2,1H3
InChIKeyNYNIHGKUBQPNCX-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.70
Rot. Bonds2

About 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375448) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375448
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC23CC4CC(CC(C4)C2)C3)c1C#N
InChIInChI=1S/C15H19N3S/c1-9-13(8-16)14(19-18-9)17-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12,17H,2-7H2,1H3
InChIKeyNYNIHGKUBQPNCX-UHFFFAOYSA-N
XLogP3.70
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375448) is 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC23CC4CC(CC(C4)C2)C3)c1C#N.
What is the InChIKey of 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is NYNIHGKUBQPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-9-13(8-16)14(19-18-9)17-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12,17H,2-7H2,1H3.
What are the key properties of 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 273.40 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).