5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione

C30H36N6O2S — CID 90190083

IUPAC5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione
SMILESCCCN(CCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)C(=O)N4)cc2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C30H36N6O2S/c1-2-11-35(23-8-10-26-27(19-23)39-30(31)33-26)15-12-34-13-16-36(17-14-34)22-6-3-20(4-7-22)21-5-9-25-24(18-21)28(37)29(38)32-25/h3-7,9,18,23H,2,8,10-17,19H2,1H3,(H2,31,33)(H,32,37,38)
InChIKeyYORDCBBJXGVKQY-UHFFFAOYSA-N
MW544.73 g/mol
LogP3.92
Rot. Bonds8

About 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione

5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione (PubChem CID 90190083) has the molecular formula C30H36N6O2S and a molecular weight of 544.73 g/mol. Its IUPAC name is 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione
PubChem CID90190083
Molecular FormulaC30H36N6O2S
Molecular Weight544.73 g/mol
Exact Mass544.26
IUPAC Name5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione
SMILESCCCN(CCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)C(=O)N4)cc2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C30H36N6O2S/c1-2-11-35(23-8-10-26-27(19-23)39-30(31)33-26)15-12-34-13-16-36(17-14-34)22-6-3-20(4-7-22)21-5-9-25-24(18-21)28(37)29(38)32-25/h3-7,9,18,23H,2,8,10-17,19H2,1H3,(H2,31,33)(H,32,37,38)
InChIKeyYORDCBBJXGVKQY-UHFFFAOYSA-N
XLogP3.92
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione?
The IUPAC name of 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione (CID 90190083) is 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione is CCCN(CCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)C(=O)N4)cc2)CC1)C1CCc2nc(N)sc2C1.
What is the InChIKey of 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione?
The InChIKey is YORDCBBJXGVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2S/c1-2-11-35(23-8-10-26-27(19-23)39-30(31)33-26)15-12-34-13-16-36(17-14-34)22-6-3-20(4-7-22)21-5-9-25-24(18-21)28(37)29(38)32-25/h3-7,9,18,23H,2,8,10-17,19H2,1H3,(H2,31,33)(H,32,37,38).
What are the key properties of 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione?
5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione has a molecular weight of 544.73 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]-1H-indole-2,3-dione is sourced from PubChem (CID 90190083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).