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

C30H35N5O2S — CID 71151935

IUPAC3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione
SMILESO=C1NC(C2CC2)(C2CC2)C(=O)N1CCCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C30H35N5O2S/c36-28-30(21-11-12-21,22-13-14-22)32-29(37)35(28)16-6-5-15-33-17-19-34(20-18-33)27-23-7-1-3-9-25(23)38-26-10-4-2-8-24(26)31-27/h1-4,7-10,21-22H,5-6,11-20H2,(H,32,37)
InChIKeyUXXHWRJKFZPSMH-UHFFFAOYSA-N
MW529.71 g/mol
LogP4.74
Rot. Bonds7

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

3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione (PubChem CID 71151935) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione
PubChem CID71151935
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione
SMILESO=C1NC(C2CC2)(C2CC2)C(=O)N1CCCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C30H35N5O2S/c36-28-30(21-11-12-21,22-13-14-22)32-29(37)35(28)16-6-5-15-33-17-19-34(20-18-33)27-23-7-1-3-9-25(23)38-26-10-4-2-8-24(26)31-27/h1-4,7-10,21-22H,5-6,11-20H2,(H,32,37)
InChIKeyUXXHWRJKFZPSMH-UHFFFAOYSA-N
XLogP4.74
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione (CID 71151935) is 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione is O=C1NC(C2CC2)(C2CC2)C(=O)N1CCCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione?
The InChIKey is UXXHWRJKFZPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c36-28-30(21-11-12-21,22-13-14-22)32-29(37)35(28)16-6-5-15-33-17-19-34(20-18-33)27-23-7-1-3-9-25(23)38-26-10-4-2-8-24(26)31-27/h1-4,7-10,21-22H,5-6,11-20H2,(H,32,37).
What are the key properties of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione?
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione has a molecular weight of 529.71 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 71151935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).