4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide

C142H146N22O16S2 — CID 158185465

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

4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 158185465) has the molecular formula C142H146N22O16S2 and a molecular weight of 2481.00 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 158185465
• Molecular Formula: C142H146N22O16S2
• Molecular Weight: 2481.00 g/mol
• Exact Mass: 2479.07
• IUPAC Name: 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cn1.CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cn1.CC(=O)Nc1nnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)s1.CC(=O)Nc1nnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)s1.c1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)ncn1.c1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)ncn1
• InChI: InChI=1S/2C25H26N4O3.2C23H24N4O3S.2C23H23N3O2/c2*1-17(30)28-25-26-14-21(15-27-25)19-6-4-18(5-7-19)16-29-10-2-3-22(29)20-8-9-23-24(13-20)32-12-11-31-23;2*1-15(28)24-23-26-25-22(31-23)17-6-4-16(5-7-17)14-27-10-2-3-19(27)18-8-9-20-21(13-18)30-12-11-29-20;2*1-2-21(19-7-8-22-23(14-19)28-13-12-27-22)26(11-1)15-17-3-5-18(6-4-17)20-9-10-24-16-25-20/h2*4-9,13-15,22H,2-3,10-12,16H2,1H3,(H,26,27,28,30);2*4-9,13,19H,2-3,10-12,14H2,1H3,(H,24,26,28);2*3-10,14,16,21H,1-2,11-13,15H2/t2*22-;2*19-;2*21-/m101010/s1
• InChIKey: FZBYQLHURVHAQY-QJVMBATMSA-N
• XLogP: 25.47
• TPSA: 401.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2481.00
LogP ≤ 5	25.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 158185465) is 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cn1.CC(=O)Nc1ncc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cn1.CC(=O)Nc1nnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)s1.CC(=O)Nc1nnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)s1.c1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)ncn1.c1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)ncn1.

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

The InChIKey is FZBYQLHURVHAQY-QJVMBATMSA-N. The full InChI is InChI=1S/2C25H26N4O3.2C23H24N4O3S.2C23H23N3O2/c2*1-17(30)28-25-26-14-21(15-27-25)19-6-4-18(5-7-19)16-29-10-2-3-22(29)20-8-9-23-24(13-20)32-12-11-31-23;2*1-15(28)24-23-26-25-22(31-23)17-6-4-16(5-7-17)14-27-10-2-3-19(27)18-8-9-20-21(13-18)30-12-11-29-20;2*1-2-21(19-7-8-22-23(14-19)28-13-12-27-22)26(11-1)15-17-3-5-18(6-4-17)20-9-10-24-16-25-20/h2*4-9,13-15,22H,2-3,10-12,16H2,1H3,(H,26,27,28,30);2*4-9,13,19H,2-3,10-12,14H2,1H3,(H,24,26,28);2*3-10,14,16,21H,1-2,11-13,15H2/t2*22-;2*19-;2*21-/m101010/s1.

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

4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 2481.00 g/mol, XLogP of 25.47, 28 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-2-yl]acetamide;N-[5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 158185465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).