(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate

C21H20N2O7S2 — CID 25470896

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O7S2/c24-21(30-13-14-12-29-20(22-14)19-4-2-10-31-19)16-3-1-7-23(16)32(25,26)15-5-6-17-18(11-15)28-9-8-27-17/h2,4-6,10-12,16H,1,3,7-9,13H2/t16-/m0/s1
InChIKeyVRYJHDXNXXCPRS-INIZCTEOSA-N
MW476.53 g/mol
LogP3.07
Rot. Bonds6

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 25470896) has the molecular formula C21H20N2O7S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID25470896
Molecular FormulaC21H20N2O7S2
Molecular Weight476.53 g/mol
Exact Mass476.07
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O7S2/c24-21(30-13-14-12-29-20(22-14)19-4-2-10-31-19)16-3-1-7-23(16)32(25,26)15-5-6-17-18(11-15)28-9-8-27-17/h2,4-6,10-12,16H,1,3,7-9,13H2/t16-/m0/s1
InChIKeyVRYJHDXNXXCPRS-INIZCTEOSA-N
XLogP3.07
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 43020029
(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119910746
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55504190
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711807
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883130
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836511
4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
CID 42989198
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
thiophen-2-ylmethyl (2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 51929696

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (CID 25470896) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is O=C(OCc1coc(-c2cccs2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is VRYJHDXNXXCPRS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O7S2/c24-21(30-13-14-12-29-20(22-14)19-4-2-10-31-19)16-3-1-7-23(16)32(25,26)15-5-6-17-18(11-15)28-9-8-27-17/h2,4-6,10-12,16H,1,3,7-9,13H2/t16-/m0/s1.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25470896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).