(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione

C22H26N4O4S — CID 30628342

IUPAC(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(Cc3ccsc3)CC2)C1=O
InChIInChI=1S/C22H26N4O4S/c1-22(17-2-3-18-19(12-17)30-10-9-29-18)20(27)26(21(28)23-22)15-25-7-5-24(6-8-25)13-16-4-11-31-14-16/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,23,28)/t22-/m1/s1
InChIKeyDWIVDNFYQRWVRZ-JOCHJYFZSA-N
MW442.54 g/mol
LogP2.06
Rot. Bonds5

About (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione

(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione (PubChem CID 30628342) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
PubChem CID30628342
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(Cc3ccsc3)CC2)C1=O
InChIInChI=1S/C22H26N4O4S/c1-22(17-2-3-18-19(12-17)30-10-9-29-18)20(27)26(21(28)23-22)15-25-7-5-24(6-8-25)13-16-4-11-31-14-16/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,23,28)/t22-/m1/s1
InChIKeyDWIVDNFYQRWVRZ-JOCHJYFZSA-N
XLogP2.06
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5-methyl-3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 22109253
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(2-methylpropyl)imidazolidine-2,4-dione
CID 17480412
(5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 31444421
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094699
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7595168
(5S)-3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 2571204
3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 4780986
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
CID 31397414
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 9320008
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 9320014
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidine-2,4-dione
CID 46642460

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione (CID 30628342) is (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione is C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(Cc3ccsc3)CC2)C1=O.
What is the InChIKey of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is DWIVDNFYQRWVRZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-22(17-2-3-18-19(12-17)30-10-9-29-18)20(27)26(21(28)23-22)15-25-7-5-24(6-8-25)13-16-4-11-31-14-16/h2-4,11-12,14H,5-10,13,15H2,1H3,(H,23,28)/t22-/m1/s1.
What are the key properties of (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione?
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 442.54 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 30628342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).