(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one

C20H26N4O3 — CID 97135465

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
SMILESCCn1cnnc1CCN1C[C@](C)(Cc2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C20H26N4O3/c1-3-23-13-21-22-18(23)7-9-24-12-20(2,8-6-19(24)25)11-15-4-5-16-17(10-15)27-14-26-16/h4-5,10,13H,3,6-9,11-12,14H2,1-2H3/t20-/m0/s1
InChIKeyHIUPSSZFGNFVNK-FQEVSTJZSA-N
MW370.45 g/mol
LogP2.44
Rot. Bonds6

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one (PubChem CID 97135465) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
PubChem CID97135465
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
SMILESCCn1cnnc1CCN1C[C@](C)(Cc2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C20H26N4O3/c1-3-23-13-21-22-18(23)7-9-24-12-20(2,8-6-19(24)25)11-15-4-5-16-17(10-15)27-14-26-16/h4-5,10,13H,3,6-9,11-12,14H2,1-2H3/t20-/m0/s1
InChIKeyHIUPSSZFGNFVNK-FQEVSTJZSA-N
XLogP2.44
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
CID 70710181
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
CID 97132590
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 97132146
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-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
CID 97125961
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
3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 72885223
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one (CID 97135465) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one is CCn1cnnc1CCN1C[C@](C)(Cc2ccc3c(c2)OCO3)CCC1=O.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one?
The InChIKey is HIUPSSZFGNFVNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-3-23-13-21-22-18(23)7-9-24-12-20(2,8-6-19(24)25)11-15-4-5-16-17(10-15)27-14-26-16/h4-5,10,13H,3,6-9,11-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one has a molecular weight of 370.45 g/mol, XLogP of 2.44, 6 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-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 97135465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).