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

C22H25ClN4O2S — CID 22130571

IUPAC3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
SMILESCC(C)c1nc(CCCOC(N)=O)n(Cc2ccccn2)c1Sc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O2S/c1-15(2)20-21(30-18-9-5-7-16(23)13-18)27(14-17-8-3-4-11-25-17)19(26-20)10-6-12-29-22(24)28/h3-5,7-9,11,13,15H,6,10,12,14H2,1-2H3,(H2,24,28)
InChIKeyWYJUIEHAIVYWCE-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.28
Rot. Bonds9

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

3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate (PubChem CID 22130571) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
PubChem CID22130571
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
SMILESCC(C)c1nc(CCCOC(N)=O)n(Cc2ccccn2)c1Sc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O2S/c1-15(2)20-21(30-18-9-5-7-16(23)13-18)27(14-17-8-3-4-11-25-17)19(26-20)10-6-12-29-22(24)28/h3-5,7-9,11,13,15H,6,10,12,14H2,1-2H3,(H2,24,28)
InChIKeyWYJUIEHAIVYWCE-UHFFFAOYSA-N
XLogP5.28
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130544
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
CID 22130388
3-[1-(cyclopropylmethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propyl carbamate
CID 22130124
2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate
CID 151445880
2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 139729924
[5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanamine;hydrochloride
CID 22130251
2-[[5-(3,5-difluorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130875
2-[1-(cyclopropylmethyl)-5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
CID 22130835
[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol
CID 10159167
2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978488
(NE)-N-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 135619606
3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
CID 22130311

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate?
The IUPAC name of 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate (CID 22130571) is 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate.
What is the SMILES notation for 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate?
The canonical SMILES for 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate is CC(C)c1nc(CCCOC(N)=O)n(Cc2ccccn2)c1Sc1cccc(Cl)c1.
What is the InChIKey of 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate?
The InChIKey is WYJUIEHAIVYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-15(2)20-21(30-18-9-5-7-16(23)13-18)27(14-17-8-3-4-11-25-17)19(26-20)10-6-12-29-22(24)28/h3-5,7-9,11,13,15H,6,10,12,14H2,1-2H3,(H2,24,28).
What are the key properties of 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate?
3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate has a molecular weight of 444.99 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate is sourced from PubChem (CID 22130571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).