[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

C24H24N2O4S — CID 41209929

IUPAC[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cs1
InChIInChI=1S/C24H24N2O4S/c1-16-25-19(15-31-16)14-30-20-7-4-17(5-8-20)24(27)26-10-2-3-21(26)18-6-9-22-23(13-18)29-12-11-28-22/h4-9,13,15,21H,2-3,10-12,14H2,1H3/t21-/m1/s1
InChIKeyNJUBHPSNIOMESL-OAQYLSRUSA-N
MW436.53 g/mol
LogP4.78
Rot. Bonds5

About [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (PubChem CID 41209929) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
PubChem CID41209929
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cs1
InChIInChI=1S/C24H24N2O4S/c1-16-25-19(15-31-16)14-30-20-7-4-17(5-8-20)24(27)26-10-2-3-21(26)18-6-9-22-23(13-18)29-12-11-28-22/h4-9,13,15,21H,2-3,10-12,14H2,1H3/t21-/m1/s1
InChIKeyNJUBHPSNIOMESL-OAQYLSRUSA-N
XLogP4.78
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (CID 41209929) is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is Cc1nc(COc2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cs1.
What is the InChIKey of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is NJUBHPSNIOMESL-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-16-25-19(15-31-16)14-30-20-7-4-17(5-8-20)24(27)26-10-2-3-21(26)18-6-9-22-23(13-18)29-12-11-28-22/h4-9,13,15,21H,2-3,10-12,14H2,1H3/t21-/m1/s1.
What are the key properties of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 436.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 41209929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).