3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C19H23N3O3S — CID 30972023

IUPAC3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCC(=O)N1CCCSc2ccccc21
InChIInChI=1S/C19H23N3O3S/c23-16(21-11-5-13-26-15-7-2-1-6-14(15)21)8-12-22-17(24)19(20-18(22)25)9-3-4-10-19/h1-2,6-7H,3-5,8-13H2,(H,20,25)
InChIKeyXSUOKROQZAZDJO-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.77
Rot. Bonds3

About 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 30972023) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID30972023
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCC(=O)N1CCCSc2ccccc21
InChIInChI=1S/C19H23N3O3S/c23-16(21-11-5-13-26-15-7-2-1-6-14(15)21)8-12-22-17(24)19(20-18(22)25)9-3-4-10-19/h1-2,6-7H,3-5,8-13H2,(H,20,25)
InChIKeyXSUOKROQZAZDJO-UHFFFAOYSA-N
XLogP2.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 30972023) is 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CCC(=O)N1CCCSc2ccccc21.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is XSUOKROQZAZDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-16(21-11-5-13-26-15-7-2-1-6-14(15)21)8-12-22-17(24)19(20-18(22)25)9-3-4-10-19/h1-2,6-7H,3-5,8-13H2,(H,20,25).
What are the key properties of 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 373.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 30972023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).