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

C30H39N5O2S — CID 71151764

IUPAC3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione
SMILESCC(C)C1(C(C)C)NC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O
InChIInChI=1S/C30H39N5O2S/c1-21(2)30(22(3)4)28(36)35(29(37)32-30)16-10-9-15-33-17-19-34(20-18-33)27-23-11-5-7-13-25(23)38-26-14-8-6-12-24(26)31-27/h5-8,11-14,21-22H,9-10,15-20H2,1-4H3,(H,32,37)
InChIKeyOHBNDXFDHUMJNV-UHFFFAOYSA-N
MW533.74 g/mol
LogP5.23
Rot. Bonds7

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

3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione (PubChem CID 71151764) has the molecular formula C30H39N5O2S and a molecular weight of 533.74 g/mol. Its IUPAC name is 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione
PubChem CID71151764
Molecular FormulaC30H39N5O2S
Molecular Weight533.74 g/mol
Exact Mass533.28
IUPAC Name3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione
SMILESCC(C)C1(C(C)C)NC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O
InChIInChI=1S/C30H39N5O2S/c1-21(2)30(22(3)4)28(36)35(29(37)32-30)16-10-9-15-33-17-19-34(20-18-33)27-23-11-5-7-13-25(23)38-26-14-8-6-12-24(26)31-27/h5-8,11-14,21-22H,9-10,15-20H2,1-4H3,(H,32,37)
InChIKeyOHBNDXFDHUMJNV-UHFFFAOYSA-N
XLogP5.23
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 55.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione?
The IUPAC name of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione (CID 71151764) is 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione is CC(C)C1(C(C)C)NC(=O)N(CCCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)C1=O.
What is the InChIKey of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione?
The InChIKey is OHBNDXFDHUMJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2S/c1-21(2)30(22(3)4)28(36)35(29(37)32-30)16-10-9-15-33-17-19-34(20-18-33)27-23-11-5-7-13-25(23)38-26-14-8-6-12-24(26)31-27/h5-8,11-14,21-22H,9-10,15-20H2,1-4H3,(H,32,37).
What are the key properties of 3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione?
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione has a molecular weight of 533.74 g/mol, XLogP of 5.23, 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-di(propan-2-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 71151764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).