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

C22H22Cl2N4OS — CID 23724120

IUPAC3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESCc1ccc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1
InChIInChI=1S/C22H22Cl2N4OS/c1-14-3-5-15(6-4-14)19-13-30-22(27-19)25-8-7-21-26-18-11-16(23)17(24)12-20(18)28(21)9-2-10-29/h3-6,11-13,29H,2,7-10H2,1H3,(H,25,27)
InChIKeyREFYSSWVJFIACT-UHFFFAOYSA-N
MW461.42 g/mol
LogP5.81
Rot. Bonds8

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

3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (PubChem CID 23724120) has the molecular formula C22H22Cl2N4OS and a molecular weight of 461.42 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
PubChem CID23724120
Molecular FormulaC22H22Cl2N4OS
Molecular Weight461.42 g/mol
Exact Mass460.09
IUPAC Name3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESCc1ccc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1
InChIInChI=1S/C22H22Cl2N4OS/c1-14-3-5-15(6-4-14)19-13-30-22(27-19)25-8-7-21-26-18-11-16(23)17(24)12-20(18)28(21)9-2-10-29/h3-6,11-13,29H,2,7-10H2,1H3,(H,25,27)
InChIKeyREFYSSWVJFIACT-UHFFFAOYSA-N
XLogP5.81
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.81
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-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (CID 23724120) is 3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is Cc1ccc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1.
What is the InChIKey of 3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The InChIKey is REFYSSWVJFIACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4OS/c1-14-3-5-15(6-4-14)19-13-30-22(27-19)25-8-7-21-26-18-11-16(23)17(24)12-20(18)28(21)9-2-10-29/h3-6,11-13,29H,2,7-10H2,1H3,(H,25,27).
What are the key properties of 3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
3-[5,6-dichloro-2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol has a molecular weight of 461.42 g/mol, XLogP of 5.81, 8 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-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).