2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide

C28H23N7O3S — CID 171344291

IUPAC2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(-c2ncc(NC(=O)Cn3cc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)nn3)s2)cc1
InChIInChI=1S/C28H23N7O3S/c1-37-21-10-8-19(9-11-21)28-29-14-26(39-28)32-25(36)16-35-15-20(33-34-35)17-38-22-12-6-18(7-13-22)27-30-23-4-2-3-5-24(23)31-27/h2-15H,16-17H2,1H3,(H,30,31)(H,32,36)
InChIKeyBDISTROOHHGFKN-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.17
Rot. Bonds9

About 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide

2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 171344291) has the molecular formula C28H23N7O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide
PubChem CID171344291
Molecular FormulaC28H23N7O3S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCOc1ccc(-c2ncc(NC(=O)Cn3cc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)nn3)s2)cc1
InChIInChI=1S/C28H23N7O3S/c1-37-21-10-8-19(9-11-21)28-29-14-26(39-28)32-25(36)16-35-15-20(33-34-35)17-38-22-12-6-18(7-13-22)27-30-23-4-2-3-5-24(23)31-27/h2-15H,16-17H2,1H3,(H,30,31)(H,32,36)
InChIKeyBDISTROOHHGFKN-UHFFFAOYSA-N
XLogP5.17
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 162644056
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CID 162650275
CID 162650275
CID 162666026
CID 162666026
CID 162668441
CID 162668441
CID 171355539
CID 171355539
CID 172461343
CID 172461343
CID 177375970
CID 177375970
CID 177375971
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CID 2135777
CID 2135777

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide (CID 171344291) is 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide is COc1ccc(-c2ncc(NC(=O)Cn3cc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)nn3)s2)cc1.
What is the InChIKey of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is BDISTROOHHGFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3S/c1-37-21-10-8-19(9-11-21)28-29-14-26(39-28)32-25(36)16-35-15-20(33-34-35)17-38-22-12-6-18(7-13-22)27-30-23-4-2-3-5-24(23)31-27/h2-15H,16-17H2,1H3,(H,30,31)(H,32,36).
What are the key properties of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide?
2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 537.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 171344291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).