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

C17H18N2O3S — CID 95142953

IUPAC[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H18N2O3S/c1-11-18-13(10-23-11)17(20)19-6-2-3-14(19)12-4-5-15-16(9-12)22-8-7-21-15/h4-5,9-10,14H,2-3,6-8H2,1H3/t14-/m1/s1
InChIKeyISFCENUJEORUBI-CQSZACIVSA-N
MW330.41 g/mol
LogP3.20
Rot. Bonds2

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

[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 95142953) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID95142953
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H18N2O3S/c1-11-18-13(10-23-11)17(20)19-6-2-3-14(19)12-4-5-15-16(9-12)22-8-7-21-15/h4-5,9-10,14H,2-3,6-8H2,1H3/t14-/m1/s1
InChIKeyISFCENUJEORUBI-CQSZACIVSA-N
XLogP3.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 154750172
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
(4-chloro-1H-pyrrol-2-yl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130261
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 41187766
[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97453901
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 92628267
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48702109
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 95142953) is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is ISFCENUJEORUBI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-18-13(10-23-11)17(20)19-6-2-3-14(19)12-4-5-15-16(9-12)22-8-7-21-15/h4-5,9-10,14H,2-3,6-8H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 330.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 95142953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).