(3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol

C20H26N2O5 — CID 95197835

IUPAC(3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol
SMILESCC[C@]1(O)CCCN(Cc2nc(-c3cc(OC)c4c(c3)OCO4)oc2C)C1
InChIInChI=1S/C20H26N2O5/c1-4-20(23)6-5-7-22(11-20)10-15-13(2)27-19(21-15)14-8-16(24-3)18-17(9-14)25-12-26-18/h8-9,23H,4-7,10-12H2,1-3H3/t20-/m0/s1
InChIKeyRHSUPNMQIFFKSA-FQEVSTJZSA-N
MW374.44 g/mol
LogP3.12
Rot. Bonds5

About (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol

(3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol (PubChem CID 95197835) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol
PubChem CID95197835
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol
SMILESCC[C@]1(O)CCCN(Cc2nc(-c3cc(OC)c4c(c3)OCO4)oc2C)C1
InChIInChI=1S/C20H26N2O5/c1-4-20(23)6-5-7-22(11-20)10-15-13(2)27-19(21-15)14-8-16(24-3)18-17(9-14)25-12-26-18/h8-9,23H,4-7,10-12H2,1-3H3/t20-/m0/s1
InChIKeyRHSUPNMQIFFKSA-FQEVSTJZSA-N
XLogP3.12
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methylpiperidin-3-ol
CID 95210615
[(2S)-4-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholin-2-yl]methanamine
CID 95197021
3-[(2S)-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]-4-methyl-1,2,5-oxadiazole
CID 25304764
1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 31054643
(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
CID 99935983
(3S)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)piperidin-3-ol
CID 95348668
(3S)-1-[[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 95210795
2-(3,4-dimethoxyphenyl)-5-methyl-4-(thiomorpholin-4-ylmethyl)-1,3-oxazole
CID 25460209
4-(hydroxymethyl)-1-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-ol
CID 56864778
1-[[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methylpiperidin-3-ol
CID 56866509
2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 56754112
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol (CID 95197835) is (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol is CC[C@]1(O)CCCN(Cc2nc(-c3cc(OC)c4c(c3)OCO4)oc2C)C1.
What is the InChIKey of (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol?
The InChIKey is RHSUPNMQIFFKSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-4-20(23)6-5-7-22(11-20)10-15-13(2)27-19(21-15)14-8-16(24-3)18-17(9-14)25-12-26-18/h8-9,23H,4-7,10-12H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol?
(3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol has a molecular weight of 374.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 95197835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).