4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine

C23H30ClN3O4 — CID 26410280

IUPAC4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine
SMILESCc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC([C@H](C)N2CCOCC2)CC1
InChIInChI=1S/C23H30ClN3O4/c1-15(27-7-9-28-10-8-27)17-3-5-26(6-4-17)13-20-16(2)31-23(25-20)18-11-21-22(12-19(18)24)30-14-29-21/h11-12,15,17H,3-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyRNLMYWQICYBEFT-HNNXBMFYSA-N
MW447.96 g/mol
LogP3.96
Rot. Bonds5

About 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine

4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine (PubChem CID 26410280) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine
PubChem CID26410280
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine
SMILESCc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC([C@H](C)N2CCOCC2)CC1
InChIInChI=1S/C23H30ClN3O4/c1-15(27-7-9-28-10-8-27)17-3-5-26(6-4-17)13-20-16(2)31-23(25-20)18-11-21-22(12-19(18)24)30-14-29-21/h11-12,15,17H,3-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyRNLMYWQICYBEFT-HNNXBMFYSA-N
XLogP3.96
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine?
The IUPAC name of 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine (CID 26410280) is 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine.
What is the SMILES notation for 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine?
The canonical SMILES for 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine is Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC([C@H](C)N2CCOCC2)CC1.
What is the InChIKey of 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine?
The InChIKey is RNLMYWQICYBEFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-15(27-7-9-28-10-8-27)17-3-5-26(6-4-17)13-20-16(2)31-23(25-20)18-11-21-22(12-19(18)24)30-14-29-21/h11-12,15,17H,3-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine?
4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine has a molecular weight of 447.96 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[1-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethyl]morpholine is sourced from PubChem (CID 26410280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).