2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione

C20H27N3O3S — CID 90568232

IUPAC2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCN(C)CC1CSCCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O3S/c1-21(2)13-15-14-27-12-6-11-22(15)18(24)9-5-10-23-19(25)16-7-3-4-8-17(16)20(23)26/h3-4,7-8,15H,5-6,9-14H2,1-2H3
InChIKeyMTMWRWPAZRMTDN-UHFFFAOYSA-N
MW389.52 g/mol
LogP1.96
Rot. Bonds6

About 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 90568232) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID90568232
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCN(C)CC1CSCCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O3S/c1-21(2)13-15-14-27-12-6-11-22(15)18(24)9-5-10-23-19(25)16-7-3-4-8-17(16)20(23)26/h3-4,7-8,15H,5-6,9-14H2,1-2H3
InChIKeyMTMWRWPAZRMTDN-UHFFFAOYSA-N
XLogP1.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.96
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

3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215
2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
CID 97105216
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90568255
1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42925962
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
3-[(dimethylamino)methyl]-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568260
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione (CID 90568232) is 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione is CN(C)CC1CSCCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is MTMWRWPAZRMTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-21(2)13-15-14-27-12-6-11-22(15)18(24)9-5-10-23-19(25)16-7-3-4-8-17(16)20(23)26/h3-4,7-8,15H,5-6,9-14H2,1-2H3.
What are the key properties of 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 389.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 90568232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).