3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol

C22H24N4O3S — CID 23724108

IUPAC3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESCOc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCCO)n2)cc1
InChIInChI=1S/C22H24N4O3S/c1-29-16-9-7-15(8-10-16)19-14-30-22(25-19)24-18(13-28)21-23-17-5-2-3-6-20(17)26(21)11-4-12-27/h2-3,5-10,14,18,27-28H,4,11-13H2,1H3,(H,24,25)
InChIKeyPPXYLFFNYBPWRN-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.70
Rot. Bonds9

About 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol

3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (PubChem CID 23724108) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
PubChem CID23724108
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
SMILESCOc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCCO)n2)cc1
InChIInChI=1S/C22H24N4O3S/c1-29-16-9-7-15(8-10-16)19-14-30-22(25-19)24-18(13-28)21-23-17-5-2-3-6-20(17)26(21)11-4-12-27/h2-3,5-10,14,18,27-28H,4,11-13H2,1H3,(H,24,25)
InChIKeyPPXYLFFNYBPWRN-UHFFFAOYSA-N
XLogP3.70
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol (CID 23724108) is 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is COc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCCO)n2)cc1.
What is the InChIKey of 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
The InChIKey is PPXYLFFNYBPWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-29-16-9-7-15(8-10-16)19-14-30-22(25-19)24-18(13-28)21-23-17-5-2-3-6-20(17)26(21)11-4-12-27/h2-3,5-10,14,18,27-28H,4,11-13H2,1H3,(H,24,25).
What are the key properties of 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol?
3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol has a molecular weight of 424.53 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-hydroxy-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).