N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide

C24H24N2O6 — CID 162482314

IUPACN-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCc1nc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CCOC[C@@H]5O)c3)OCO4)cc2)co1
InChIInChI=1S/C24H24N2O6/c1-14-25-20(11-30-14)17-4-2-15(3-5-17)8-16-9-18(23-22(10-16)31-13-32-23)24(28)26-19-6-7-29-12-21(19)27/h2-5,9-11,19,21,27H,6-8,12-13H2,1H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyRJNRXFTZZZCJRS-FPOVZHCZSA-N
MW436.46 g/mol
LogP2.85
Rot. Bonds5

About N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide

N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 162482314) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID162482314
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCc1nc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CCOC[C@@H]5O)c3)OCO4)cc2)co1
InChIInChI=1S/C24H24N2O6/c1-14-25-20(11-30-14)17-4-2-15(3-5-17)8-16-9-18(23-22(10-16)31-13-32-23)24(28)26-19-6-7-29-12-21(19)27/h2-5,9-11,19,21,27H,6-8,12-13H2,1H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyRJNRXFTZZZCJRS-FPOVZHCZSA-N
XLogP2.85
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide (CID 162482314) is N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide is Cc1nc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CCOC[C@@H]5O)c3)OCO4)cc2)co1.
What is the InChIKey of N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is RJNRXFTZZZCJRS-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-14-25-20(11-30-14)17-4-2-15(3-5-17)8-16-9-18(23-22(10-16)31-13-32-23)24(28)26-19-6-7-29-12-21(19)27/h2-5,9-11,19,21,27H,6-8,12-13H2,1H3,(H,26,28)/t19-,21-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide?
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 162482314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).