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

C23H27Cl2N3OS — CID 22130022

IUPAC3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol
SMILESCC(C)c1nc(CCCO)n(CCCc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H27Cl2N3OS/c1-16(2)22-23(30-20-14-18(24)13-19(25)15-20)28(21(27-22)6-4-12-29)11-3-5-17-7-9-26-10-8-17/h7-10,13-16,29H,3-6,11-12H2,1-2H3
InChIKeyCDHHOAQREFSWFV-UHFFFAOYSA-N
MW464.46 g/mol
LogP6.42
Rot. Bonds10

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

3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol (PubChem CID 22130022) has the molecular formula C23H27Cl2N3OS and a molecular weight of 464.46 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol
PubChem CID22130022
Molecular FormulaC23H27Cl2N3OS
Molecular Weight464.46 g/mol
Exact Mass463.13
IUPAC Name3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol
SMILESCC(C)c1nc(CCCO)n(CCCc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H27Cl2N3OS/c1-16(2)22-23(30-20-14-18(24)13-19(25)15-20)28(21(27-22)6-4-12-29)11-3-5-17-7-9-26-10-8-17/h7-10,13-16,29H,3-6,11-12H2,1-2H3
InChIKeyCDHHOAQREFSWFV-UHFFFAOYSA-N
XLogP6.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol (CID 22130022) is 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol is CC(C)c1nc(CCCO)n(CCCc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol?
The InChIKey is CDHHOAQREFSWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3OS/c1-16(2)22-23(30-20-14-18(24)13-19(25)15-20)28(21(27-22)6-4-12-29)11-3-5-17-7-9-26-10-8-17/h7-10,13-16,29H,3-6,11-12H2,1-2H3.
What are the key properties of 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol?
3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol has a molecular weight of 464.46 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol is sourced from PubChem (CID 22130022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).