3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C23H25N3O3S — CID 42898324

IUPAC3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c2ccccc2S1
InChIInChI=1S/C23H25N3O3S/c1-16-13-14-25(19-9-5-6-10-20(19)30-16)21(27)15-26-22(28)18(24-23(26)29)12-11-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,24,29)
InChIKeyRNJIOAJMQNGIBT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.46
Rot. Bonds5

About 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 42898324) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID42898324
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c2ccccc2S1
InChIInChI=1S/C23H25N3O3S/c1-16-13-14-25(19-9-5-6-10-20(19)30-16)21(27)15-26-22(28)18(24-23(26)29)12-11-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,24,29)
InChIKeyRNJIOAJMQNGIBT-UHFFFAOYSA-N
XLogP3.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.46
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-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 42898324) is 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CC1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c2ccccc2S1.
What is the InChIKey of 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is RNJIOAJMQNGIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-13-14-25(19-9-5-6-10-20(19)30-16)21(27)15-26-22(28)18(24-23(26)29)12-11-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,24,29).
What are the key properties of 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 423.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42898324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).