(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione

C26H25N3O3S — CID 40987723

IUPAC(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c2ccccc2S1
InChIInChI=1S/C26H25N3O3S/c1-17-14-15-28(21-12-5-6-13-22(21)33-17)23(30)16-29-24(31)26(2,27-25(29)32)20-11-7-9-18-8-3-4-10-19(18)20/h3-13,17H,14-16H2,1-2H3,(H,27,32)/t17-,26+/m1/s1
InChIKeyLOJLWHGPTPETFK-QUGAMOGWSA-N
MW459.57 g/mol
LogP4.52
Rot. Bonds3

About (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione

(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione (PubChem CID 40987723) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
PubChem CID40987723
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c2ccccc2S1
InChIInChI=1S/C26H25N3O3S/c1-17-14-15-28(21-12-5-6-13-22(21)33-17)23(30)16-29-24(31)26(2,27-25(29)32)20-11-7-9-18-8-3-4-10-19(18)20/h3-13,17H,14-16H2,1-2H3,(H,27,32)/t17-,26+/m1/s1
InChIKeyLOJLWHGPTPETFK-QUGAMOGWSA-N
XLogP4.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 55442648
8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170007
(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41094292
5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 24650290
(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 100885751
5-methyl-3-(2-methylprop-2-enyl)-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 17405528
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 8006440
(5R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 7242858
5-methyl-3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 46674957
N-(cyclohexylmethyl)-2-[(4S)-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7044068
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464
2-[(4R)-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 2704464

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione (CID 40987723) is (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione is C[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c2ccccc2S1.
What is the InChIKey of (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione?
The InChIKey is LOJLWHGPTPETFK-QUGAMOGWSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17-14-15-28(21-12-5-6-13-22(21)33-17)23(30)16-29-24(31)26(2,27-25(29)32)20-11-7-9-18-8-3-4-10-19(18)20/h3-13,17H,14-16H2,1-2H3,(H,27,32)/t17-,26+/m1/s1.
What are the key properties of (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione?
(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione has a molecular weight of 459.57 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione is sourced from PubChem (CID 40987723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).