(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H23N3O2S — CID 9332150

IUPAC(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H23N3O2S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-20-8-6-19(7-9-20)11-14-5-10-24-12-14/h1-2,5,10,12,15-16H,3-4,6-9,11,13H2/t15-,16+
InChIKeyNLIVARHSHVBSJX-IYBDPMFKSA-N
MW345.47 g/mol
LogP1.77
Rot. Bonds4

About (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9332150) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9332150
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H23N3O2S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-20-8-6-19(7-9-20)11-14-5-10-24-12-14/h1-2,5,10,12,15-16H,3-4,6-9,11,13H2/t15-,16+
InChIKeyNLIVARHSHVBSJX-IYBDPMFKSA-N
XLogP1.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9172331
(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9171616
(5S)-5-propyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 30956220
(3aR,7aR)-2-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51632287
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857653
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9330687
2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16606859
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
1-propylsulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770650

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9332150) is (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NLIVARHSHVBSJX-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-20-8-6-19(7-9-20)11-14-5-10-24-12-14/h1-2,5,10,12,15-16H,3-4,6-9,11,13H2/t15-,16+.
What are the key properties of (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 345.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9332150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).