2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one

C20H34N2O2S — CID 42745459

IUPAC2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CSCC1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C20H34N2O2S/c1-6-14(7-2)17(23)22-13-25-10-16(22)18(24)21-12-20(5)9-15(21)8-19(3,4)11-20/h14-16H,6-13H2,1-5H3
InChIKeyIJLQOBPLVWSSKH-UHFFFAOYSA-N
MW366.57 g/mol
LogP3.75
Rot. Bonds4

About 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one

2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 42745459) has the molecular formula C20H34N2O2S and a molecular weight of 366.57 g/mol. Its IUPAC name is 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID42745459
Molecular FormulaC20H34N2O2S
Molecular Weight366.57 g/mol
Exact Mass366.23
IUPAC Name2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CSCC1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C20H34N2O2S/c1-6-14(7-2)17(23)22-13-25-10-16(22)18(24)21-12-20(5)9-15(21)8-19(3,4)11-20/h14-16H,6-13H2,1-5H3
InChIKeyIJLQOBPLVWSSKH-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one (CID 42745459) is 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one is CCC(CC)C(=O)N1CSCC1C(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is IJLQOBPLVWSSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2S/c1-6-14(7-2)17(23)22-13-25-10-16(22)18(24)21-12-20(5)9-15(21)8-19(3,4)11-20/h14-16H,6-13H2,1-5H3.
What are the key properties of 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one?
2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 366.57 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 42745459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).