5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione

C18H25N3O2S — CID 97314106

IUPAC5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione
SMILESC[C@@H]1CCN(CCCN2C(=O)NC(C)(C)C2=O)c2ccccc2S1
InChIInChI=1S/C18H25N3O2S/c1-13-9-12-20(14-7-4-5-8-15(14)24-13)10-6-11-21-16(22)18(2,3)19-17(21)23/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,19,23)/t13-/m1/s1
InChIKeyUGMKVVZSMDMAOA-CYBMUJFWSA-N
MW347.48 g/mol
LogP3.10
Rot. Bonds4

About 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione (PubChem CID 97314106) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione
PubChem CID97314106
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione
SMILESC[C@@H]1CCN(CCCN2C(=O)NC(C)(C)C2=O)c2ccccc2S1
InChIInChI=1S/C18H25N3O2S/c1-13-9-12-20(14-7-4-5-8-15(14)24-13)10-6-11-21-16(22)18(2,3)19-17(21)23/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,19,23)/t13-/m1/s1
InChIKeyUGMKVVZSMDMAOA-CYBMUJFWSA-N
XLogP3.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.10
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

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
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891
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
5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione
CID 119921166
(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
3-[3-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 154752100
5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione;hydrochloride
CID 119921165
5,5-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 56811818
(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
5,5-dimethyl-3-[3-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)propyl]imidazolidine-2,4-dione
CID 60508350
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 71151836

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione (CID 97314106) is 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione is C[C@@H]1CCN(CCCN2C(=O)NC(C)(C)C2=O)c2ccccc2S1.
What is the InChIKey of 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione?
The InChIKey is UGMKVVZSMDMAOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13-9-12-20(14-7-4-5-8-15(14)24-13)10-6-11-21-16(22)18(2,3)19-17(21)23/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,19,23)/t13-/m1/s1.
What are the key properties of 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 347.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[3-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 97314106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).