5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one

C102H98N16O13S6 — CID 162173221

IUPAC5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4scnc4c3)cc2)s1
InChIInChI=1S/2C21H21N3O3S.C20H18N4OS2.2C20H19N3O3S/c2*25-21-23-22-20(28-21)15-5-3-14(4-6-15)13-24-9-1-2-17(24)16-7-8-18-19(12-16)27-11-10-26-18;25-20-23-22-19(27-20)14-5-3-13(4-6-14)11-24-9-1-2-17(24)15-7-8-18-16(10-15)21-12-26-18;2*24-20-22-21-19(27-20)14-5-3-13(4-6-14)11-23-9-1-2-16(23)15-7-8-17-18(10-15)26-12-25-17/h2*3-8,12,17H,1-2,9-11,13H2,(H,23,25);3-8,10,12,17H,1-2,9,11H2,(H,23,25);2*3-8,10,16H,1-2,9,11-12H2,(H,22,24)/t3*17-;2*16-/m10010/s1
InChIKeyZOBGZBCDWNCAMW-ZEPHDBIUSA-N
MW1948.41 g/mol
LogP18.79
Rot. Bonds20

About 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one

5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 162173221) has the molecular formula C102H98N16O13S6 and a molecular weight of 1948.41 g/mol. Its IUPAC name is 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
PubChem CID162173221
Molecular FormulaC102H98N16O13S6
Molecular Weight1948.41 g/mol
Exact Mass1946.58
IUPAC Name5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4scnc4c3)cc2)s1
InChIInChI=1S/2C21H21N3O3S.C20H18N4OS2.2C20H19N3O3S/c2*25-21-23-22-20(28-21)15-5-3-14(4-6-15)13-24-9-1-2-17(24)16-7-8-18-19(12-16)27-11-10-26-18;25-20-23-22-19(27-20)14-5-3-13(4-6-14)11-24-9-1-2-17(24)15-7-8-18-16(10-15)21-12-26-18;2*24-20-22-21-19(27-20)14-5-3-13(4-6-14)11-23-9-1-2-16(23)15-7-8-17-18(10-15)26-12-25-17/h2*3-8,12,17H,1-2,9-11,13H2,(H,23,25);3-8,10,12,17H,1-2,9,11H2,(H,23,25);2*3-8,10,16H,1-2,9,11-12H2,(H,22,24)/t3*17-;2*16-/m10010/s1
InChIKeyZOBGZBCDWNCAMW-ZEPHDBIUSA-N
XLogP18.79
TPSA331.68 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.41
LogP ≤ 518.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one (CID 162173221) is 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one is O=c1[nH]nc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)cc2)s1.O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4scnc4c3)cc2)s1.
What is the InChIKey of 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is ZOBGZBCDWNCAMW-ZEPHDBIUSA-N. The full InChI is InChI=1S/2C21H21N3O3S.C20H18N4OS2.2C20H19N3O3S/c2*25-21-23-22-20(28-21)15-5-3-14(4-6-15)13-24-9-1-2-17(24)16-7-8-18-19(12-16)27-11-10-26-18;25-20-23-22-19(27-20)14-5-3-13(4-6-14)11-24-9-1-2-17(24)15-7-8-18-16(10-15)21-12-26-18;2*24-20-22-21-19(27-20)14-5-3-13(4-6-14)11-23-9-1-2-16(23)15-7-8-17-18(10-15)26-12-25-17/h2*3-8,12,17H,1-2,9-11,13H2,(H,23,25);3-8,10,12,17H,1-2,9,11H2,(H,23,25);2*3-8,10,16H,1-2,9,11-12H2,(H,22,24)/t3*17-;2*16-/m10010/s1.
What are the key properties of 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one?
5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 1948.41 g/mol, XLogP of 18.79, 20 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(1,3-benzothiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 162173221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).