(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

C20H28N4O3 — CID 95730315

IUPAC(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
SMILESCC(C)(C)c1nc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)no1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)19-22-18(23-27-19)13-24-8-4-5-15(12-24)21-14-6-7-16-17(11-14)26-10-9-25-16/h6-7,11,15,21H,4-5,8-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyCVEJXILRQSDEGC-HNNXBMFYSA-N
MW372.47 g/mol
LogP3.21
Rot. Bonds4

About (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine (PubChem CID 95730315) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
PubChem CID95730315
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
SMILESCC(C)(C)c1nc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)no1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)19-22-18(23-27-19)13-24-8-4-5-15(12-24)21-14-6-7-16-17(11-14)26-10-9-25-16/h6-7,11,15,21H,4-5,8-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyCVEJXILRQSDEGC-HNNXBMFYSA-N
XLogP3.21
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119920036
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95353474
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 45208052
5-chloro-4-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42526335
1-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914755
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
CID 95716597
5-tert-butyl-3-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 60977909
5-tert-butyl-3-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95973173
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine
CID 42521374
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
CID 95729456
5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98289924

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine?
The IUPAC name of (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine (CID 95730315) is (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine.
What is the SMILES notation for (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine?
The canonical SMILES for (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine is CC(C)(C)c1nc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)no1.
What is the InChIKey of (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine?
The InChIKey is CVEJXILRQSDEGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,3)19-22-18(23-27-19)13-24-8-4-5-15(12-24)21-14-6-7-16-17(11-14)26-10-9-25-16/h6-7,11,15,21H,4-5,8-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine?
(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine has a molecular weight of 372.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine is sourced from PubChem (CID 95730315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).