4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one

C20H27Cl2N3O2S — CID 142142583

IUPAC4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
SMILESCC(C)n1c(SC2CC(Cl)C[C@H](Cl)C2)c(COCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H27Cl2N3O2S/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/h4-7,13,15-17H,8-12H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyOHQHJMXMXTVNBG-GTPINHCMSA-N
MW444.43 g/mol
LogP4.74
Rot. Bonds7

About 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one

4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one (PubChem CID 142142583) has the molecular formula C20H27Cl2N3O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one.

Molecular Properties

Compound Name4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
PubChem CID142142583
Molecular FormulaC20H27Cl2N3O2S
Molecular Weight444.43 g/mol
Exact Mass443.12
IUPAC Name4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
SMILESCC(C)n1c(SC2CC(Cl)C[C@H](Cl)C2)c(COCc2ccncc2)n(C)c1=O
InChIInChI=1S/C20H27Cl2N3O2S/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/h4-7,13,15-17H,8-12H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyOHQHJMXMXTVNBG-GTPINHCMSA-N
XLogP4.74
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
The IUPAC name of 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one (CID 142142583) is 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one.
What is the SMILES notation for 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
The canonical SMILES for 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one is CC(C)n1c(SC2CC(Cl)C[C@H](Cl)C2)c(COCc2ccncc2)n(C)c1=O.
What is the InChIKey of 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
The InChIKey is OHQHJMXMXTVNBG-GTPINHCMSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2S/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/h4-7,13,15-17H,8-12H2,1-3H3/t15-,16?,17?/m0/s1.
What are the key properties of 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?
4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one has a molecular weight of 444.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3,5-dichlorocyclohexyl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one is sourced from PubChem (CID 142142583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).