1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane

C21H29N5O3S — CID 145196746

IUPAC1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane
SMILESCC.O=C1CCCN1c1nsnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H23N5O3S.C2H6/c25-17-6-3-7-24(17)19-18(20-28-21-19)23-10-8-22(9-11-23)12-14-13-26-15-4-1-2-5-16(15)27-14;1-2/h1-2,4-5,14H,3,6-13H2;1-2H3/t14-;/m0./s1
InChIKeyMEYJSZNLYIVGKM-UQKRIMTDSA-N
MW431.56 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane

1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane (PubChem CID 145196746) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane.

Molecular Properties

Compound Name1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane
PubChem CID145196746
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane
SMILESCC.O=C1CCCN1c1nsnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H23N5O3S.C2H6/c25-17-6-3-7-24(17)19-18(20-28-21-19)23-10-8-22(9-11-23)12-14-13-26-15-4-1-2-5-16(15)27-14;1-2/h1-2,4-5,14H,3,6-13H2;1-2H3/t14-;/m0./s1
InChIKeyMEYJSZNLYIVGKM-UQKRIMTDSA-N
XLogP2.65
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane 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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
4-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-5-(methoxymethyl)-1,3-thiazole
CID 135262305
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,5-dimethylpyrazol-4-yl]-1,3-oxazolidin-2-one
CID 135262088
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 135262108
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine
CID 46209304
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine
CID 135262060
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane?
The IUPAC name of 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane (CID 145196746) is 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane.
What is the SMILES notation for 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane?
The canonical SMILES for 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane is CC.O=C1CCCN1c1nsnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane?
The InChIKey is MEYJSZNLYIVGKM-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H23N5O3S.C2H6/c25-17-6-3-7-24(17)19-18(20-28-21-19)23-10-8-22(9-11-23)12-14-13-26-15-4-1-2-5-16(15)27-14;1-2/h1-2,4-5,14H,3,6-13H2;1-2H3/t14-;/m0./s1.
What are the key properties of 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane?
1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane has a molecular weight of 431.56 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane is sourced from PubChem (CID 145196746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).