1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine

C18H28N2O2S2 — CID 75423297

IUPAC1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCC(NCc1csc(CS(C)(=O)=O)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O2S2/c1-12(18-6-13-3-14(7-18)5-15(4-13)8-18)19-9-16-10-23-17(20-16)11-24(2,21)22/h10,12-15,19H,3-9,11H2,1-2H3
InChIKeyRWUJYFTVKUEXJR-UHFFFAOYSA-N
MW368.57 g/mol
LogP3.38
Rot. Bonds6

About 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine

1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 75423297) has the molecular formula C18H28N2O2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID75423297
Molecular FormulaC18H28N2O2S2
Molecular Weight368.57 g/mol
Exact Mass368.16
IUPAC Name1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCC(NCc1csc(CS(C)(=O)=O)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O2S2/c1-12(18-6-13-3-14(7-18)5-15(4-13)8-18)19-9-16-10-23-17(20-16)11-24(2,21)22/h10,12-15,19H,3-9,11H2,1-2H3
InChIKeyRWUJYFTVKUEXJR-UHFFFAOYSA-N
XLogP3.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 75423297) is 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine is CC(NCc1csc(CS(C)(=O)=O)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is RWUJYFTVKUEXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S2/c1-12(18-6-13-3-14(7-18)5-15(4-13)8-18)19-9-16-10-23-17(20-16)11-24(2,21)22/h10,12-15,19H,3-9,11H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 368.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 75423297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).