1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol

C21H23Cl2N3OS — CID 139800147

IUPAC1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
SMILESCCC(O)c1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C21H23Cl2N3OS/c1-4-18(27)20-25-19(13(2)3)21(26(20)12-14-5-7-24-8-6-14)28-17-10-15(22)9-16(23)11-17/h5-11,13,18,27H,4,12H2,1-3H3
InChIKeyFJFDOBNDYNSKMR-UHFFFAOYSA-N
MW436.41 g/mol
LogP6.35
Rot. Bonds7

About 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol

1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol (PubChem CID 139800147) has the molecular formula C21H23Cl2N3OS and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
PubChem CID139800147
Molecular FormulaC21H23Cl2N3OS
Molecular Weight436.41 g/mol
Exact Mass435.09
IUPAC Name1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
SMILESCCC(O)c1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C21H23Cl2N3OS/c1-4-18(27)20-25-19(13(2)3)21(26(20)12-14-5-7-24-8-6-14)28-17-10-15(22)9-16(23)11-17/h5-11,13,18,27H,4,12H2,1-3H3
InChIKeyFJFDOBNDYNSKMR-UHFFFAOYSA-N
XLogP6.35
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol (CID 139800147) is 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol is CCC(O)c1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol?
The InChIKey is FJFDOBNDYNSKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS/c1-4-18(27)20-25-19(13(2)3)21(26(20)12-14-5-7-24-8-6-14)28-17-10-15(22)9-16(23)11-17/h5-11,13,18,27H,4,12H2,1-3H3.
What are the key properties of 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol?
1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol has a molecular weight of 436.41 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol is sourced from PubChem (CID 139800147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).