5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one

C20H19N3O3S — CID 146419625

IUPAC5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)cc2)s1
InChIInChI=1S/C20H19N3O3S/c24-20-22-21-19(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/h3-8,10,16H,1-2,9,11-12H2,(H,22,24)/t16-/m0/s1
InChIKeyDHKYFFNCTHIKMV-INIZCTEOSA-N
MW381.46 g/mol
LogP3.56
Rot. Bonds4

About 5-[4-[[(2S)-2-(1,3-benzodioxol-5-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 (PubChem CID 146419625) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 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.

Molecular Properties

Compound Name5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
PubChem CID146419625
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)cc2)s1
InChIInChI=1S/C20H19N3O3S/c24-20-22-21-19(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/h3-8,10,16H,1-2,9,11-12H2,(H,22,24)/t16-/m0/s1
InChIKeyDHKYFFNCTHIKMV-INIZCTEOSA-N
XLogP3.56
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-1H-indazole
CID 127720385
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridazine
CID 146419697
4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one
CID 160505049
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
CID 146419555
(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine
CID 146419466
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 146419768
5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 146419835

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?
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 (CID 146419625) is 5-[4-[[(2S)-2-(1,3-benzodioxol-5-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?
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 is O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)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?
The InChIKey is DHKYFFNCTHIKMV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-20-22-21-19(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/h3-8,10,16H,1-2,9,11-12H2,(H,22,24)/t16-/m0/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-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 381.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 146419625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).