2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide

C113H123N19O12S5 — CID 161446001

About 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide

2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 161446001) has the molecular formula C113H123N19O12S5 and a molecular weight of 2099.68 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 161446001
• Molecular Formula: C113H123N19O12S5
• Molecular Weight: 2099.68 g/mol
• Exact Mass: 2097.82
• IUPAC Name: 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)s1.CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)s1.CC(=O)Nc1ncc([C@@H]2CCCN2Cc2ccc(-c3cnn(C)c3)cc2)s1.CC(=O)Nc1ncc([C@H]2CCCN2Cc2ccc(-c3cnn(C)c3)cc2)s1.CCS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1
• InChI: InChI=1S/C25H27N3O4S.2C24H25N3O3S.2C20H23N5OS/c1-2-33(29,30)21-15-26-25(27-16-21)19-7-5-18(6-8-19)17-28-11-3-4-22(28)20-9-10-23-24(14-20)32-13-12-31-23;2*1-16(28)26-24-25-14-23(31-24)18-6-4-17(5-7-18)15-27-10-2-3-20(27)19-8-9-21-22(13-19)30-12-11-29-21;2*1-14(26)23-20-21-11-19(27-20)18-4-3-9-25(18)12-15-5-7-16(8-6-15)17-10-22-24(2)13-17/h5-10,14-16,22H,2-4,11-13,17H2,1H3;2*4-9,13-14,20H,2-3,10-12,15H2,1H3,(H,25,26,28);2*5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H,21,23,26)/t22-;2*20-;2*18-/m11010/s1
• InChIKey: VZWYEVUWXMEROL-MTSJMPRQSA-N
• XLogP: 21.48
• TPSA: 335.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.68
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide (CID 161446001) is 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)s1.CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)s1.CC(=O)Nc1ncc([C@@H]2CCCN2Cc2ccc(-c3cnn(C)c3)cc2)s1.CC(=O)Nc1ncc([C@H]2CCCN2Cc2ccc(-c3cnn(C)c3)cc2)s1.CCS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.

What is the InChIKey of 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is VZWYEVUWXMEROL-MTSJMPRQSA-N. The full InChI is InChI=1S/C25H27N3O4S.2C24H25N3O3S.2C20H23N5OS/c1-2-33(29,30)21-15-26-25(27-16-21)19-7-5-18(6-8-19)17-28-11-3-4-22(28)20-9-10-23-24(14-20)32-13-12-31-23;2*1-16(28)26-24-25-14-23(31-24)18-6-4-17(5-7-18)15-27-10-2-3-20(27)19-8-9-21-22(13-19)30-12-11-29-21;2*1-14(26)23-20-21-11-19(27-20)18-4-3-9-25(18)12-15-5-7-16(8-6-15)17-10-22-24(2)13-17/h5-10,14-16,22H,2-4,11-13,17H2,1H3;2*4-9,13-14,20H,2-3,10-12,15H2,1H3,(H,25,26,28);2*5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H,21,23,26)/t22-;2*20-;2*18-/m11010/s1.

What are the key properties of 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?

2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 2099.68 g/mol, XLogP of 21.48, 26 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-ethylsulfonylpyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide;N-[5-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 161446001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).