3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione

C20H21N5O3S — CID 57422437

IUPAC3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione
SMILESCSc1ccccc1CN1CC(=O)N(c2cnn(Cc3c(C)noc3C)c2)C1=O
InChIInChI=1S/C20H21N5O3S/c1-13-17(14(2)28-22-13)11-24-10-16(8-21-24)25-19(26)12-23(20(25)27)9-15-6-4-5-7-18(15)29-3/h4-8,10H,9,11-12H2,1-3H3
InChIKeyBOTHXJQOZSVRIS-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.23
Rot. Bonds6

About 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione

3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 57422437) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID57422437
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione
SMILESCSc1ccccc1CN1CC(=O)N(c2cnn(Cc3c(C)noc3C)c2)C1=O
InChIInChI=1S/C20H21N5O3S/c1-13-17(14(2)28-22-13)11-24-10-16(8-21-24)25-19(26)12-23(20(25)27)9-15-6-4-5-7-18(15)29-3/h4-8,10H,9,11-12H2,1-3H3
InChIKeyBOTHXJQOZSVRIS-UHFFFAOYSA-N
XLogP3.23
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione (CID 57422437) is 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione is CSc1ccccc1CN1CC(=O)N(c2cnn(Cc3c(C)noc3C)c2)C1=O.
What is the InChIKey of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is BOTHXJQOZSVRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-17(14(2)28-22-13)11-24-10-16(8-21-24)25-19(26)12-23(20(25)27)9-15-6-4-5-7-18(15)29-3/h4-8,10H,9,11-12H2,1-3H3.
What are the key properties of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione?
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 411.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 57422437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).