(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one

C20H25N3O3S — CID 97137983

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
SMILESCN(C)c1nc(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)cs1
InChIInChI=1S/C20H25N3O3S/c1-20(9-14-4-5-16-17(8-14)26-13-25-16)7-6-18(24)23(12-20)10-15-11-27-19(21-15)22(2)3/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3/t20-/m0/s1
InChIKeyFSGVEMSVCYTXRU-FQEVSTJZSA-N
MW387.51 g/mol
LogP3.31
Rot. Bonds5

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one (PubChem CID 97137983) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
PubChem CID97137983
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
SMILESCN(C)c1nc(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)cs1
InChIInChI=1S/C20H25N3O3S/c1-20(9-14-4-5-16-17(8-14)26-13-25-16)7-6-18(24)23(12-20)10-15-11-27-19(21-15)22(2)3/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3/t20-/m0/s1
InChIKeyFSGVEMSVCYTXRU-FQEVSTJZSA-N
XLogP3.31
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 97132146
(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
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one
CID 97142380
4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885
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-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97124395
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one
CID 70749750
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-2-one
CID 70731456
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)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
CID 97132590

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one (CID 97137983) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one is CN(C)c1nc(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)cs1.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one?
The InChIKey is FSGVEMSVCYTXRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-20(9-14-4-5-16-17(8-14)26-13-25-16)7-6-18(24)23(12-20)10-15-11-27-19(21-15)22(2)3/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one has a molecular weight of 387.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 97137983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).