2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate

C22H26N4O3S — CID 151445880

IUPAC2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate
SMILESCc1ccccc1Sc1c(C(C)C)nc(OCCOC(N)=O)n1Cc1ccccn1
InChIInChI=1S/C22H26N4O3S/c1-15(2)19-20(30-18-10-5-4-8-16(18)3)26(14-17-9-6-7-11-24-17)22(25-19)29-13-12-28-21(23)27/h4-11,15H,12-14H2,1-3H3,(H2,23,27)
InChIKeyPFLYACSQOJXSQD-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.38
Rot. Bonds9

About 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate

2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate (PubChem CID 151445880) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate.

Molecular Properties

Compound Name2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate
PubChem CID151445880
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate
SMILESCc1ccccc1Sc1c(C(C)C)nc(OCCOC(N)=O)n1Cc1ccccn1
InChIInChI=1S/C22H26N4O3S/c1-15(2)19-20(30-18-10-5-4-8-16(18)3)26(14-17-9-6-7-11-24-17)22(25-19)29-13-12-28-21(23)27/h4-11,15H,12-14H2,1-3H3,(H2,23,27)
InChIKeyPFLYACSQOJXSQD-UHFFFAOYSA-N
XLogP4.38
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.38
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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Related Compounds

3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
CID 22130571
2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130544
2-[[5-(3,5-difluorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130875
2-[(3-methyl-2-pyridinyl)oxy]ethyl carbamate
CID 175094358
2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 139729924
3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 78863541
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate
CID 174338084
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
CID 22130388
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
1-(2-methylphenyl)sulfanyl-3-pyridin-2-ylpropan-2-amine
CID 66099254
methyl 5-methyl-2-propyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 11608760

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate?
The IUPAC name of 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate (CID 151445880) is 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate.
What is the SMILES notation for 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate?
The canonical SMILES for 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate is Cc1ccccc1Sc1c(C(C)C)nc(OCCOC(N)=O)n1Cc1ccccn1.
What is the InChIKey of 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate?
The InChIKey is PFLYACSQOJXSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15(2)19-20(30-18-10-5-4-8-16(18)3)26(14-17-9-6-7-11-24-17)22(25-19)29-13-12-28-21(23)27/h4-11,15H,12-14H2,1-3H3,(H2,23,27).
What are the key properties of 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate?
2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate has a molecular weight of 426.54 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate is sourced from PubChem (CID 151445880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).