1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione

C20H18N4O5S — CID 25362620

IUPAC1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C20H18N4O5S/c1-12-9-16(25)21-14-6-2-3-7-15(14)24(12)17(26)11-23-19(28)18(27)22(20(23)29)10-13-5-4-8-30-13/h2-8,12H,9-11H2,1H3,(H,21,25)/t12-/m1/s1
InChIKeyYGYRXVFNZUVUDK-GFCCVEGCSA-N
MW426.45 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione

1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione (PubChem CID 25362620) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
PubChem CID25362620
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C20H18N4O5S/c1-12-9-16(25)21-14-6-2-3-7-15(14)24(12)17(26)11-23-19(28)18(27)22(20(23)29)10-13-5-4-8-30-13/h2-8,12H,9-11H2,1H3,(H,21,25)/t12-/m1/s1
InChIKeyYGYRXVFNZUVUDK-GFCCVEGCSA-N
XLogP1.80
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione
CID 45351356
1-(4-methoxyphenyl)-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 25470659
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 41332251
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(5S)-5-ethyl-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 7531488
3'-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55356601
8-ethyl-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7531576
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
(5R,6S)-6-methyl-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9328407
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione (CID 25362620) is 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O.
What is the InChIKey of 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The InChIKey is YGYRXVFNZUVUDK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-12-9-16(25)21-14-6-2-3-7-15(14)24(12)17(26)11-23-19(28)18(27)22(20(23)29)10-13-5-4-8-30-13/h2-8,12H,9-11H2,1H3,(H,21,25)/t12-/m1/s1.
What are the key properties of 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione has a molecular weight of 426.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 25362620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).