(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine

C20H28N4O2 — CID 97123443

IUPAC(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCC(C)n1cnnc1CN1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H28N4O2/c1-15(2)24-13-21-22-19(24)11-23-8-4-7-20(3,12-23)10-16-5-6-17-18(9-16)26-14-25-17/h5-6,9,13,15H,4,7-8,10-12,14H2,1-3H3/t20-/m0/s1
InChIKeyWRKJQJSFBWDJPT-FQEVSTJZSA-N
MW356.47 g/mol
LogP3.43
Rot. Bonds5

About (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine

(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 97123443) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID97123443
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCC(C)n1cnnc1CN1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H28N4O2/c1-15(2)24-13-21-22-19(24)11-23-8-4-7-20(3,12-23)10-16-5-6-17-18(9-16)26-14-25-17/h5-6,9,13,15H,4,7-8,10-12,14H2,1-3H3/t20-/m0/s1
InChIKeyWRKJQJSFBWDJPT-FQEVSTJZSA-N
XLogP3.43
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 72885223
3-[[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl]pyridin-2-amine
CID 97270188
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 97129862
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
CID 97140255
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97135465
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 70725571
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine
CID 97110453
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine (CID 97123443) is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine is CC(C)n1cnnc1CN1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is WRKJQJSFBWDJPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)24-13-21-22-19(24)11-23-8-4-7-20(3,12-23)10-16-5-6-17-18(9-16)26-14-25-17/h5-6,9,13,15H,4,7-8,10-12,14H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 356.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 97123443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).