(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

C20H24ClN3O3S — CID 9172017

IUPAC(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(CN(C)Cc3ccc(Cl)s3)C2=O)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-20(11-10-14-4-6-15(27-3)7-5-14)18(25)24(19(26)22-20)13-23(2)12-16-8-9-17(21)28-16/h4-9H,10-13H2,1-3H3,(H,22,26)/t20-/m0/s1
InChIKeyMSMBSNZSDMAEHY-FQEVSTJZSA-N
MW421.95 g/mol
LogP3.74
Rot. Bonds8

About (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 9172017) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
PubChem CID9172017
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(CN(C)Cc3ccc(Cl)s3)C2=O)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-20(11-10-14-4-6-15(27-3)7-5-14)18(25)24(19(26)22-20)13-23(2)12-16-8-9-17(21)28-16/h4-9H,10-13H2,1-3H3,(H,22,26)/t20-/m0/s1
InChIKeyMSMBSNZSDMAEHY-FQEVSTJZSA-N
XLogP3.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.74
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

(5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 9170689
(4-chlorophenyl)methyl-[[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9170540
(5R)-3-(2-ethoxyethyl)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8608588
N-[(4-ethoxyphenyl)methyl]-2-[4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 55357460
benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9169331
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 8506914
2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8506922
(5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 8506396
3-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-methylimidazolidine-2,4-dione
CID 42998312
(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-(2-phenoxyethyl)imidazolidine-2,4-dione
CID 8506760
(5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 8507004
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-dipropylacetamide
CID 8567603

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (CID 9172017) is (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is COc1ccc(CC[C@]2(C)NC(=O)N(CN(C)Cc3ccc(Cl)s3)C2=O)cc1.
What is the InChIKey of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is MSMBSNZSDMAEHY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-20(11-10-14-4-6-15(27-3)7-5-14)18(25)24(19(26)22-20)13-23(2)12-16-8-9-17(21)28-16/h4-9H,10-13H2,1-3H3,(H,22,26)/t20-/m0/s1.
What are the key properties of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 421.95 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9172017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).