2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione

C20H25N3O3S — CID 90568542

IUPAC2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C20H25N3O3S/c24-18(13-23-19(25)16-6-1-2-7-17(16)20(23)26)22-10-5-11-27-14-15(22)12-21-8-3-4-9-21/h1-2,6-7,15H,3-5,8-14H2
InChIKeyDHZBHGMAAOXVEX-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione

2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 90568542) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
PubChem CID90568542
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C20H25N3O3S/c24-18(13-23-19(25)16-6-1-2-7-17(16)20(23)26)22-10-5-11-27-14-15(22)12-21-8-3-4-9-21/h1-2,6-7,15H,3-5,8-14H2
InChIKeyDHZBHGMAAOXVEX-UHFFFAOYSA-N
XLogP1.71
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568381
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119468460
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90568232
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568356

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione (CID 90568542) is 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(=O)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is DHZBHGMAAOXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c24-18(13-23-19(25)16-6-1-2-7-17(16)20(23)26)22-10-5-11-27-14-15(22)12-21-8-3-4-9-21/h1-2,6-7,15H,3-5,8-14H2.
What are the key properties of 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione?
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 387.51 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 90568542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).