[4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

C24H38N2O2S — CID 174667593

IUPAC[4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC1CCCC2CCC(c3csc(C4CCN(OC(=O)C(C)(C)C)CC4)n3)CC12
InChIInChI=1S/C24H38N2O2S/c1-16-6-5-7-17-8-9-19(14-20(16)17)21-15-29-22(25-21)18-10-12-26(13-11-18)28-23(27)24(2,3)4/h15-20H,5-14H2,1-4H3
InChIKeyDEFKWQYEIABNNA-UHFFFAOYSA-N
MW418.65 g/mol
LogP6.15
Rot. Bonds3

About [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174667593) has the molecular formula C24H38N2O2S and a molecular weight of 418.65 g/mol. Its IUPAC name is [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174667593
Molecular FormulaC24H38N2O2S
Molecular Weight418.65 g/mol
Exact Mass418.27
IUPAC Name[4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC1CCCC2CCC(c3csc(C4CCN(OC(=O)C(C)(C)C)CC4)n3)CC12
InChIInChI=1S/C24H38N2O2S/c1-16-6-5-7-17-8-9-19(14-20(16)17)21-15-29-22(25-21)18-10-12-26(13-11-18)28-23(27)24(2,3)4/h15-20H,5-14H2,1-4H3
InChIKeyDEFKWQYEIABNNA-UHFFFAOYSA-N
XLogP6.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174667593) is [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is CC1CCCC2CCC(c3csc(C4CCN(OC(=O)C(C)(C)C)CC4)n3)CC12.
What is the InChIKey of [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DEFKWQYEIABNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2S/c1-16-6-5-7-17-8-9-19(14-20(16)17)21-15-29-22(25-21)18-10-12-26(13-11-18)28-23(27)24(2,3)4/h15-20H,5-14H2,1-4H3.
What are the key properties of [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 418.65 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174667593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).