3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol

C21H19Cl2FN4OS — CID 23724092

IUPAC3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(Cl)cc2n1CCCO
InChIInChI=1S/C21H19Cl2FN4OS/c1-12(25-21-27-18(11-30-21)13-3-5-14(24)6-4-13)20-26-17-9-15(22)16(23)10-19(17)28(20)7-2-8-29/h3-6,9-12,29H,2,7-8H2,1H3,(H,25,27)
InChIKeyGBAQTDUCAGBWLI-UHFFFAOYSA-N
MW465.38 g/mol
LogP6.16
Rot. Bonds7

About 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol

3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (PubChem CID 23724092) has the molecular formula C21H19Cl2FN4OS and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
PubChem CID23724092
Molecular FormulaC21H19Cl2FN4OS
Molecular Weight465.38 g/mol
Exact Mass464.06
IUPAC Name3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(Cl)cc2n1CCCO
InChIInChI=1S/C21H19Cl2FN4OS/c1-12(25-21-27-18(11-30-21)13-3-5-14(24)6-4-13)20-26-17-9-15(22)16(23)10-19(17)28(20)7-2-8-29/h3-6,9-12,29H,2,7-8H2,1H3,(H,25,27)
InChIKeyGBAQTDUCAGBWLI-UHFFFAOYSA-N
XLogP6.16
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (CID 23724092) is 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(Cl)cc2n1CCCO.
What is the InChIKey of 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The InChIKey is GBAQTDUCAGBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4OS/c1-12(25-21-27-18(11-30-21)13-3-5-14(24)6-4-13)20-26-17-9-15(22)16(23)10-19(17)28(20)7-2-8-29/h3-6,9-12,29H,2,7-8H2,1H3,(H,25,27).
What are the key properties of 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol has a molecular weight of 465.38 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dichloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).