(5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C22H28N4O7S — CID 41208281

IUPAC(5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O
InChIInChI=1S/C22H28N4O7S/c1-22(15-3-4-15)20(28)26(21(29)23-22)14-19(27)24-7-9-25(10-8-24)34(30,31)16-5-6-17-18(13-16)33-12-2-11-32-17/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,23,29)/t22-/m0/s1
InChIKeyLGLGGVHEOVAEIS-QFIPXVFZSA-N
MW492.55 g/mol
LogP0.40
Rot. Bonds5

About (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 41208281) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID41208281
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name(5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O
InChIInChI=1S/C22H28N4O7S/c1-22(15-3-4-15)20(28)26(21(29)23-22)14-19(27)24-7-9-25(10-8-24)34(30,31)16-5-6-17-18(13-16)33-12-2-11-32-17/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,23,29)/t22-/m0/s1
InChIKeyLGLGGVHEOVAEIS-QFIPXVFZSA-N
XLogP0.40
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-3-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 41197745
3-[2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 24542042
(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
CID 97353832
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 97353786
5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 42930226
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 25362321
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4850648
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 41102906

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 41208281) is (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O.
What is the InChIKey of (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is LGLGGVHEOVAEIS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-22(15-3-4-15)20(28)26(21(29)23-22)14-19(27)24-7-9-25(10-8-24)34(30,31)16-5-6-17-18(13-16)33-12-2-11-32-17/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,23,29)/t22-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 492.55 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 41208281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).