N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide

C42H34N8O2S4 — CID 90938666

IUPACN'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide
SMILESCc1ccc(Sc2nccc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7ccnc(Sc8c(C)cccc8C)n7)cc6s5)sc4c3)n2)cc1C
InChIInChI=1S/C42H34N8O2S4/c1-23-8-11-29(20-26(23)4)53-39-43-18-16-30(45-39)27-9-12-32-34(21-27)54-41(47-32)49-36(51)14-15-37(52)50-42-48-33-13-10-28(22-35(33)55-42)31-17-19-44-40(46-31)56-38-24(2)6-5-7-25(38)3/h5-13,16-22H,14-15H2,1-4H3,(H,47,49,51)(H,48,50,52)
InChIKeyCDPGPQZGUUHJRI-UHFFFAOYSA-N
MW811.06 g/mol
LogP10.71
Rot. Bonds11

About N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide

N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide (PubChem CID 90938666) has the molecular formula C42H34N8O2S4 and a molecular weight of 811.06 g/mol. Its IUPAC name is N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide
PubChem CID90938666
Molecular FormulaC42H34N8O2S4
Molecular Weight811.06 g/mol
Exact Mass810.17
IUPAC NameN'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide
SMILESCc1ccc(Sc2nccc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7ccnc(Sc8c(C)cccc8C)n7)cc6s5)sc4c3)n2)cc1C
InChIInChI=1S/C42H34N8O2S4/c1-23-8-11-29(20-26(23)4)53-39-43-18-16-30(45-39)27-9-12-32-34(21-27)54-41(47-32)49-36(51)14-15-37(52)50-42-48-33-13-10-28(22-35(33)55-42)31-17-19-44-40(46-31)56-38-24(2)6-5-7-25(38)3/h5-13,16-22H,14-15H2,1-4H3,(H,47,49,51)(H,48,50,52)
InChIKeyCDPGPQZGUUHJRI-UHFFFAOYSA-N
XLogP10.71
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.06
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide with MolForge

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Related Compounds

N-(6-(2-(Benzylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182285
N-(6-(2-(Phenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182286
N-(6-(2-(2-Methylphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182709
N-(6-(2-(3-Methylphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182710
N-(6-(2-(4-Methylphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182711
N-(6-(2-(Benzylamino)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25183032
N-(6-(2-(4-Methylphenylsulfonamido)pyrimidin-4-yl)benzo-[d]thiazol-2-yl)acetamide
CID 51354022
N-(6-(2-(N,4-dimethylphenylsulfonamido)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354023
N-(6-(2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357948
N-[6-(2-aminopyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
CID 59251938
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 2489283
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16260627

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide?
The IUPAC name of N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide (CID 90938666) is N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide.
What is the SMILES notation for N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide?
The canonical SMILES for N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide is Cc1ccc(Sc2nccc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7ccnc(Sc8c(C)cccc8C)n7)cc6s5)sc4c3)n2)cc1C.
What is the InChIKey of N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide?
The InChIKey is CDPGPQZGUUHJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N8O2S4/c1-23-8-11-29(20-26(23)4)53-39-43-18-16-30(45-39)27-9-12-32-34(21-27)54-41(47-32)49-36(51)14-15-37(52)50-42-48-33-13-10-28(22-35(33)55-42)31-17-19-44-40(46-31)56-38-24(2)6-5-7-25(38)3/h5-13,16-22H,14-15H2,1-4H3,(H,47,49,51)(H,48,50,52).
What are the key properties of N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide?
N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide has a molecular weight of 811.06 g/mol, XLogP of 10.71, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-(2,6-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]-N-[6-[2-(3,4-dimethylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]butanediamide is sourced from PubChem (CID 90938666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).