3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C27H31N5O2S — CID 71151787

IUPAC3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C27H31N5O2S/c33-25-27(12-5-6-13-27)29-26(34)32(25)15-7-14-30-16-18-31(19-17-30)24-20-8-1-3-10-22(20)35-23-11-4-2-9-21(23)28-24/h1-4,8-11H,5-7,12-19H2,(H,29,34)
InChIKeyNWYASJHGHYCGBV-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.10
Rot. Bonds4

About 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 71151787) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID71151787
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C27H31N5O2S/c33-25-27(12-5-6-13-27)29-26(34)32(25)15-7-14-30-16-18-31(19-17-30)24-20-8-1-3-10-22(20)35-23-11-4-2-9-21(23)28-24/h1-4,8-11H,5-7,12-19H2,(H,29,34)
InChIKeyNWYASJHGHYCGBV-UHFFFAOYSA-N
XLogP4.10
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.10
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]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 71151787) is 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NWYASJHGHYCGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c33-25-27(12-5-6-13-27)29-26(34)32(25)15-7-14-30-16-18-31(19-17-30)24-20-8-1-3-10-22(20)35-23-11-4-2-9-21(23)28-24/h1-4,8-11H,5-7,12-19H2,(H,29,34).
What are the key properties of 3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 489.65 g/mol, XLogP of 4.10, 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]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 71151787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).