(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione

C21H22N4O4S — CID 41215552

IUPAC(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H22N4O4S/c26-18(23-8-10-24(11-9-23)20(28)17-7-4-12-30-17)14-25-19(27)16(22-21(25)29)13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,22,29)/t16-/m0/s1
InChIKeyLTMGXOHVWYBAMA-INIZCTEOSA-N
MW426.50 g/mol
LogP1.20
Rot. Bonds5

About (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione

(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione (PubChem CID 41215552) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
PubChem CID41215552
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H22N4O4S/c26-18(23-8-10-24(11-9-23)20(28)17-7-4-12-30-17)14-25-19(27)16(22-21(25)29)13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,22,29)/t16-/m0/s1
InChIKeyLTMGXOHVWYBAMA-INIZCTEOSA-N
XLogP1.20
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8543374
(5R)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2704050
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
CID 9476773
(6S)-6-benzyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one
CID 137337165
2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride
CID 146064906
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8544458
2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40927608
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
(5R)-5-benzyl-3-(2-pyrrolidin-1-ylethyl)-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42367172

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione (CID 41215552) is (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione is O=C(CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?
The InChIKey is LTMGXOHVWYBAMA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-18(23-8-10-24(11-9-23)20(28)17-7-4-12-30-17)14-25-19(27)16(22-21(25)29)13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,22,29)/t16-/m0/s1.
What are the key properties of (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?
(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione has a molecular weight of 426.50 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 41215552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).