5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole

C190H190N20O25S5 — CID 157098866

IUPAC5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1
InChIInChI=1S/5C38H38N4O5S/c5*1-25-18-29(21-34(44-4)26(25)2)32-22-35(47-40-32)27-12-13-33(43-3)36(20-27)46-24-42-16-14-41(15-17-42)23-45-30-9-7-8-28(19-30)38-39-31-10-5-6-11-37(31)48-38/h5*5-13,18-22H,14-17,23-24H2,1-4H3
InChIKeyAFNJUGASTOPIAB-UHFFFAOYSA-N
MW3314.06 g/mol
LogP39.55
Rot. Bonds55

About 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole

5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole (PubChem CID 157098866) has the molecular formula C190H190N20O25S5 and a molecular weight of 3314.06 g/mol. Its IUPAC name is 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole
PubChem CID157098866
Molecular FormulaC190H190N20O25S5
Molecular Weight3314.06 g/mol
Exact Mass3311.28
IUPAC Name5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1
InChIInChI=1S/5C38H38N4O5S/c5*1-25-18-29(21-34(44-4)26(25)2)32-22-35(47-40-32)27-12-13-33(43-3)36(20-27)46-24-42-16-14-41(15-17-42)23-45-30-9-7-8-28(19-30)38-39-31-10-5-6-11-37(31)48-38/h5*5-13,18-22H,14-17,23-24H2,1-4H3
InChIKeyAFNJUGASTOPIAB-UHFFFAOYSA-N
XLogP39.55
TPSA411.60 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds55
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003314.06
LogP ≤ 539.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Analyze 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole?
The IUPAC name of 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole (CID 157098866) is 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole?
The canonical SMILES for 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole is COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.COc1ccc(-c2cc(-c3cc(C)c(C)c(OC)c3)no2)cc1OCN1CCN(COc2cccc(-c3nc4ccccc4s3)c2)CC1.
What is the InChIKey of 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole?
The InChIKey is AFNJUGASTOPIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/5C38H38N4O5S/c5*1-25-18-29(21-34(44-4)26(25)2)32-22-35(47-40-32)27-12-13-33(43-3)36(20-27)46-24-42-16-14-41(15-17-42)23-45-30-9-7-8-28(19-30)38-39-31-10-5-6-11-37(31)48-38/h5*5-13,18-22H,14-17,23-24H2,1-4H3.
What are the key properties of 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole?
5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole has a molecular weight of 3314.06 g/mol, XLogP of 39.55, 55 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-3-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazole is sourced from PubChem (CID 157098866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).