3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one

C16H28N2O2S — CID 99775369

IUPAC3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCN[C@@]1(CO)C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C16H28N2O2S/c1-12-7-15(3,4)10-16(8-12,11-19)17-5-6-18-13(2)9-21-14(18)20/h9,12,17,19H,5-8,10-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyKOXKQEURRPZXAK-WBMJQRKESA-N
MW312.48 g/mol
LogP2.39
Rot. Bonds5

About 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one

3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 99775369) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
PubChem CID99775369
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCN[C@@]1(CO)C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C16H28N2O2S/c1-12-7-15(3,4)10-16(8-12,11-19)17-5-6-18-13(2)9-21-14(18)20/h9,12,17,19H,5-8,10-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyKOXKQEURRPZXAK-WBMJQRKESA-N
XLogP2.39
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one (CID 99775369) is 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CCN[C@@]1(CO)C[C@H](C)CC(C)(C)C1.
What is the InChIKey of 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is KOXKQEURRPZXAK-WBMJQRKESA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-12-7-15(3,4)10-16(8-12,11-19)17-5-6-18-13(2)9-21-14(18)20/h9,12,17,19H,5-8,10-11H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one?
3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 312.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 99775369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).