bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)

C242H262N30O30S6 — CID 157129714

IUPACbis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)
SMILESCOc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1
InChIInChI=1S/2C41H45N5O5S.4C40H43N5O5S/c2*1-26-19-32(22-38(49-6)28(26)3)34-23-35(46(43-34)29(4)47)30-11-14-37(48-5)39(21-30)51-25-45-17-15-44(16-18-45)24-50-36-13-12-31(20-27(36)2)41-42-33-9-7-8-10-40(33)52-41;4*1-26-20-31(22-37(48-5)27(26)2)34-23-35(45(42-34)28(3)46)30-12-15-36(47-4)38(21-30)50-25-44-18-16-43(17-19-44)24-49-32-13-10-29(11-14-32)40-41-33-8-6-7-9-39(33)51-40/h2*7-14,19-22,35H,15-18,23-25H2,1-6H3;4*6-15,20-22,35H,16-19,23-25H2,1-5H3
InChIKeyAIXNUHXVPXISCH-UHFFFAOYSA-N
MW4263.34 g/mol
LogP44.33
Rot. Bonds66

About bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)

bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone) (PubChem CID 157129714) has the molecular formula C242H262N30O30S6 and a molecular weight of 4263.34 g/mol. Its IUPAC name is bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone).

Molecular Properties

Compound Namebis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)
PubChem CID157129714
Molecular FormulaC242H262N30O30S6
Molecular Weight4263.34 g/mol
Exact Mass4259.82
IUPAC Namebis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)
SMILESCOc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1
InChIInChI=1S/2C41H45N5O5S.4C40H43N5O5S/c2*1-26-19-32(22-38(49-6)28(26)3)34-23-35(46(43-34)29(4)47)30-11-14-37(48-5)39(21-30)51-25-45-17-15-44(16-18-45)24-50-36-13-12-31(20-27(36)2)41-42-33-9-7-8-10-40(33)52-41;4*1-26-20-31(22-37(48-5)27(26)2)34-23-35(45(42-34)28(3)46)30-12-15-36(47-4)38(21-30)50-25-44-18-16-43(17-19-44)24-49-32-13-10-29(11-14-32)40-41-33-8-6-7-9-39(33)51-40/h2*7-14,19-22,35H,15-18,23-25H2,1-6H3;4*6-15,20-22,35H,16-19,23-25H2,1-5H3
InChIKeyAIXNUHXVPXISCH-UHFFFAOYSA-N
XLogP44.33
TPSA533.76 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds66
Heavy Atoms308
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004263.34
LogP ≤ 544.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Analyze bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)?
The IUPAC name of bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone) (CID 157129714) is bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone).
What is the SMILES notation for bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)?
The canonical SMILES for bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone) is COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.COc1ccc(C2CC(c3cc(C)c(C)c(OC)c3)=NN2C(C)=O)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.
What is the InChIKey of bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)?
The InChIKey is AIXNUHXVPXISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H45N5O5S.4C40H43N5O5S/c2*1-26-19-32(22-38(49-6)28(26)3)34-23-35(46(43-34)29(4)47)30-11-14-37(48-5)39(21-30)51-25-45-17-15-44(16-18-45)24-50-36-13-12-31(20-27(36)2)41-42-33-9-7-8-10-40(33)52-41;4*1-26-20-31(22-37(48-5)27(26)2)34-23-35(45(42-34)28(3)46)30-12-15-36(47-4)38(21-30)50-25-44-18-16-43(17-19-44)24-49-32-13-10-29(11-14-32)40-41-33-8-6-7-9-39(33)51-40/h2*7-14,19-22,35H,15-18,23-25H2,1-6H3;4*6-15,20-22,35H,16-19,23-25H2,1-5H3.
What are the key properties of bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone)?
bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone) has a molecular weight of 4263.34 g/mol, XLogP of 44.33, 66 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone);tetrakis(1-[3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-5-(3-methoxy-4,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone) is sourced from PubChem (CID 157129714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).