2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate

C22H25ClN4O3S — CID 22130388

IUPAC2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
SMILESCC(C)c1nc(COCCOC(N)=O)n(Cc2cccnc2)c1Sc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O3S/c1-15(2)20-21(31-18-7-3-6-17(23)11-18)27(13-16-5-4-8-25-12-16)19(26-20)14-29-9-10-30-22(24)28/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,24,28)
InChIKeyUOIYGXBEGWFMIM-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.87
Rot. Bonds10

About 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate

2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate (PubChem CID 22130388) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
PubChem CID22130388
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
SMILESCC(C)c1nc(COCCOC(N)=O)n(Cc2cccnc2)c1Sc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O3S/c1-15(2)20-21(31-18-7-3-6-17(23)11-18)27(13-16-5-4-8-25-12-16)19(26-20)14-29-9-10-30-22(24)28/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,24,28)
InChIKeyUOIYGXBEGWFMIM-UHFFFAOYSA-N
XLogP4.87
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate?
The IUPAC name of 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate (CID 22130388) is 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate?
The canonical SMILES for 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate is CC(C)c1nc(COCCOC(N)=O)n(Cc2cccnc2)c1Sc1cccc(Cl)c1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate?
The InChIKey is UOIYGXBEGWFMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-15(2)20-21(31-18-7-3-6-17(23)11-18)27(13-16-5-4-8-25-12-16)19(26-20)14-29-9-10-30-22(24)28/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,24,28).
What are the key properties of 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate?
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate has a molecular weight of 460.99 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate is sourced from PubChem (CID 22130388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).