(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H32N4O2S — CID 89360925

IUPAC(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC=NSc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1
InChIInChI=1S/C23H32N4O2S/c1-24-30-21-11-5-4-10-20(21)26-16-14-25(15-17-26)12-6-7-13-27-22(28)18-8-2-3-9-19(18)23(27)29/h4-5,10-11,18-19H,1-3,6-9,12-17H2/t18-,19+
InChIKeyVXZCLVBVSRBDLN-KDURUIRLSA-N
MW428.60 g/mol
LogP3.47
Rot. Bonds8

About (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 89360925) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID89360925
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC=NSc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1
InChIInChI=1S/C23H32N4O2S/c1-24-30-21-11-5-4-10-20(21)26-16-14-25(15-17-26)12-6-7-13-27-22(28)18-8-2-3-9-19(18)23(27)29/h4-5,10-11,18-19H,1-3,6-9,12-17H2/t18-,19+
InChIKeyVXZCLVBVSRBDLN-KDURUIRLSA-N
XLogP3.47
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11710431
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10831039
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11691378
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 52941716
2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 67446337
2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 61349607
2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 101060426
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69078029

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 89360925) is (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C=NSc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1.
What is the InChIKey of (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VXZCLVBVSRBDLN-KDURUIRLSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-24-30-21-11-5-4-10-20(21)26-16-14-25(15-17-26)12-6-7-13-27-22(28)18-8-2-3-9-19(18)23(27)29/h4-5,10-11,18-19H,1-3,6-9,12-17H2/t18-,19+.
What are the key properties of (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 428.60 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 89360925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).