(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one

C19H22N2O3S — CID 97132146

IUPAC(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cscn2)C1
InChIInChI=1S/C19H22N2O3S/c1-19(9-14-2-3-16-17(8-14)24-13-23-16)6-4-18(22)21(11-19)7-5-15-10-25-12-20-15/h2-3,8,10,12H,4-7,9,11,13H2,1H3/t19-/m1/s1
InChIKeyLJYOESJLEVZKHB-LJQANCHMSA-N
MW358.46 g/mol
LogP3.29
Rot. Bonds5

About (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one

(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one (PubChem CID 97132146) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
PubChem CID97132146
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cscn2)C1
InChIInChI=1S/C19H22N2O3S/c1-19(9-14-2-3-16-17(8-14)24-13-23-16)6-4-18(22)21(11-19)7-5-15-10-25-12-20-15/h2-3,8,10,12H,4-7,9,11,13H2,1H3/t19-/m1/s1
InChIKeyLJYOESJLEVZKHB-LJQANCHMSA-N
XLogP3.29
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one
CID 70749750
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97124395
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
CID 97132590
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
CID 97137983
5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
CID 70710181
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97135465
4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
CID 97125961
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
CID 97131675
(5R)-1-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylpiperidin-2-one
CID 97137955

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one (CID 97132146) is (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one is C[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cscn2)C1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?
The InChIKey is LJYOESJLEVZKHB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(9-14-2-3-16-17(8-14)24-13-23-16)6-4-18(22)21(11-19)7-5-15-10-25-12-20-15/h2-3,8,10,12H,4-7,9,11,13H2,1H3/t19-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one?
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one has a molecular weight of 358.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 97132146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).