4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one

C20H21Cl2N3O2S — CID 514427

IUPAC4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H21Cl2N3O2S/c1-13(2)25-19(28-17-9-15(21)8-16(22)10-17)18(24(3)20(25)26)12-27-11-14-4-6-23-7-5-14/h4-10,13H,11-12H2,1-3H3
InChIKeyYPUORQINTIXSLZ-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.34
Rot. Bonds7

About 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one

4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one (PubChem CID 514427) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
PubChem CID514427
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H21Cl2N3O2S/c1-13(2)25-19(28-17-9-15(21)8-16(22)10-17)18(24(3)20(25)26)12-27-11-14-4-6-23-7-5-14/h4-10,13H,11-12H2,1-3H3
InChIKeyYPUORQINTIXSLZ-UHFFFAOYSA-N
XLogP5.34
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-Dichlorophenyl)sulfanyl-1-ethyl-3-isopropyl-5-(4-pyridylmethyl)imidazol-2-one
CID 514437
5-(3,5-Dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-4-(4-pyridylmethyl)imidazol-2-one
CID 514438
5-(3,5-Dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-4-(4-pyridyloxymethyl)imidazol-2-one
CID 514439
5-(3,5-Dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-4-(3-pyridylmethoxymethyl)imidazol-2-one
CID 514440
5-(3,5-Dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one
CID 10296590
4-(3,5-Dichlorophenyl)sulfanyl-5-[methoxy(pyridin-3-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one
CID 18669470
4-(3,5-Dichlorophenyl)sulfanyl-5-[hydroxy(pyridin-4-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one
CID 18669475
4-(3,5-Dichlorophenyl)sulfanyl-5-[methoxy(pyridin-4-yl)methyl]-1-methyl-3-propan-2-ylimidazol-2-one
CID 70024409
4-(3,5-Dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one
CID 91502519
4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
CID 142142579
4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
CID 142142583
6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one
CID 142142589

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one (CID 514427) is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one is CC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(COCc2ccncc2)n(C)c1=O.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
The InChIKey is YPUORQINTIXSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c1-13(2)25-19(28-17-9-15(21)8-16(22)10-17)18(24(3)20(25)26)12-27-11-14-4-6-23-7-5-14/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one has a molecular weight of 438.38 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one is sourced from PubChem (CID 514427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).