5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione

C26H28N4O4S — CID 39966505

IUPAC5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCN([C@@H](C)c4nc5ccccc5s4)CC3)cc2C1=O
InChIInChI=1S/C26H28N4O4S/c1-17(23-27-21-6-3-4-7-22(21)35-23)28-11-13-29(14-12-28)24(31)18-8-9-19-20(16-18)26(33)30(25(19)32)10-5-15-34-2/h3-4,6-9,16-17H,5,10-15H2,1-2H3/t17-/m0/s1
InChIKeyDFCORPZJQZAUTP-KRWDZBQOSA-N
MW492.60 g/mol
LogP3.45
Rot. Bonds7

About 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione

5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione (PubChem CID 39966505) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
PubChem CID39966505
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCN([C@@H](C)c4nc5ccccc5s4)CC3)cc2C1=O
InChIInChI=1S/C26H28N4O4S/c1-17(23-27-21-6-3-4-7-22(21)35-23)28-11-13-29(14-12-28)24(31)18-8-9-19-20(16-18)26(33)30(25(19)32)10-5-15-34-2/h3-4,6-9,16-17H,5,10-15H2,1-2H3/t17-/m0/s1
InChIKeyDFCORPZJQZAUTP-KRWDZBQOSA-N
XLogP3.45
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 108763941
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 34190790
2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108544708
5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 39966504

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione (CID 39966505) is 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione is COCCCN1C(=O)c2ccc(C(=O)N3CCN([C@@H](C)c4nc5ccccc5s4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
The InChIKey is DFCORPZJQZAUTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-17(23-27-21-6-3-4-7-22(21)35-23)28-11-13-29(14-12-28)24(31)18-8-9-19-20(16-18)26(33)30(25(19)32)10-5-15-34-2/h3-4,6-9,16-17H,5,10-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione has a molecular weight of 492.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 39966505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).