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

C23H28N4O2S — CID 22130718

IUPAC2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
SMILESCc1cc(C)cc(Sc2c(C(C)C)nc(CCOC(N)=O)n2Cc2ccncc2)c1
InChIInChI=1S/C23H28N4O2S/c1-15(2)21-22(30-19-12-16(3)11-17(4)13-19)27(14-18-5-8-25-9-6-18)20(26-21)7-10-29-23(24)28/h5-6,8-9,11-13,15H,7,10,14H2,1-4H3,(H2,24,28)
InChIKeyGUZUUXUZBPLWFP-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.86
Rot. Bonds8

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

2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate (PubChem CID 22130718) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
PubChem CID22130718
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
SMILESCc1cc(C)cc(Sc2c(C(C)C)nc(CCOC(N)=O)n2Cc2ccncc2)c1
InChIInChI=1S/C23H28N4O2S/c1-15(2)21-22(30-19-12-16(3)11-17(4)13-19)27(14-18-5-8-25-9-6-18)20(26-21)7-10-29-23(24)28/h5-6,8-9,11-13,15H,7,10,14H2,1-4H3,(H2,24,28)
InChIKeyGUZUUXUZBPLWFP-UHFFFAOYSA-N
XLogP4.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate?
The IUPAC name of 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate (CID 22130718) is 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate.
What is the SMILES notation for 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate?
The canonical SMILES for 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate is Cc1cc(C)cc(Sc2c(C(C)C)nc(CCOC(N)=O)n2Cc2ccncc2)c1.
What is the InChIKey of 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate?
The InChIKey is GUZUUXUZBPLWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15(2)21-22(30-19-12-16(3)11-17(4)13-19)27(14-18-5-8-25-9-6-18)20(26-21)7-10-29-23(24)28/h5-6,8-9,11-13,15H,7,10,14H2,1-4H3,(H2,24,28).
What are the key properties of 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate?
2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate has a molecular weight of 424.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate is sourced from PubChem (CID 22130718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).