3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione

C25H29N5O2S — CID 71151836

IUPAC3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O
InChIInChI=1S/C25H29N5O2S/c1-25(2)23(31)30(24(32)27-25)13-7-12-28-14-16-29(17-15-28)22-18-8-3-5-10-20(18)33-21-11-6-4-9-19(21)26-22/h3-6,8-11H,7,12-17H2,1-2H3,(H,27,32)
InChIKeyJJWYOHGIQMXVIU-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.57
Rot. Bonds4

About 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione

3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 71151836) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID71151836
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O
InChIInChI=1S/C25H29N5O2S/c1-25(2)23(31)30(24(32)27-25)13-7-12-28-14-16-29(17-15-28)22-18-8-3-5-10-20(18)33-21-11-6-4-9-19(21)26-22/h3-6,8-11H,7,12-17H2,1-2H3,(H,27,32)
InChIKeyJJWYOHGIQMXVIU-UHFFFAOYSA-N
XLogP3.57
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 71151836) is 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O.
What is the InChIKey of 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is JJWYOHGIQMXVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-25(2)23(31)30(24(32)27-25)13-7-12-28-14-16-29(17-15-28)22-18-8-3-5-10-20(18)33-21-11-6-4-9-19(21)26-22/h3-6,8-11H,7,12-17H2,1-2H3,(H,27,32).
What are the key properties of 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 463.61 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 71151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).