benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)

C96H78Cl6N18O12S12 — CID 175653214

IUPACbenzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.c1ccccc1
InChIInChI=1S/6C15H12ClN3O2S2.C6H6/c6*1-9-7-10(16)4-5-11(9)21-8-13(20)17-15-18-14(19-23-15)12-3-2-6-22-12;1-2-4-6-5-3-1/h6*2-7H,8H2,1H3,(H,17,18,19,20);1-6H
InChIKeyBPUUFNLPFVATBP-UHFFFAOYSA-N
MW2273.32 g/mol
LogP27.16
Rot. Bonds30

About benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)

benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide) (PubChem CID 175653214) has the molecular formula C96H78Cl6N18O12S12 and a molecular weight of 2273.32 g/mol. Its IUPAC name is benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide).

Molecular Properties

Compound Namebenzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)
PubChem CID175653214
Molecular FormulaC96H78Cl6N18O12S12
Molecular Weight2273.32 g/mol
Exact Mass2268.08
IUPAC Namebenzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.c1ccccc1
InChIInChI=1S/6C15H12ClN3O2S2.C6H6/c6*1-9-7-10(16)4-5-11(9)21-8-13(20)17-15-18-14(19-23-15)12-3-2-6-22-12;1-2-4-6-5-3-1/h6*2-7H,8H2,1H3,(H,17,18,19,20);1-6H
InChIKeyBPUUFNLPFVATBP-UHFFFAOYSA-N
XLogP27.16
TPSA384.66 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002273.32
LogP ≤ 527.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

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Related Compounds

2-(2-methylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide
CID 39834848
2-(4-chlorophenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide
CID 22509515
2-(2,4-dimethylphenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 108766318
methyl 2-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986380
2-(4-chloro-2-methylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9109772
2-(4-chloro-2-methylphenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 803437
2-(2-methylphenoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 7915788
2-(4-chloro-2-methylphenoxy)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4643294
2-(4-chloro-2-methylphenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19196879
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2163918
2-(4-chloro-2-methylphenoxy)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19173202
2-(4-chloro-2-methylphenoxy)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 4784997

Frequently Asked Questions

What is the IUPAC name of benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)?
The IUPAC name of benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide) (CID 175653214) is benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide).
What is the SMILES notation for benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)?
The canonical SMILES for benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide) is Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)ns1.c1ccccc1.
What is the InChIKey of benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)?
The InChIKey is BPUUFNLPFVATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/6C15H12ClN3O2S2.C6H6/c6*1-9-7-10(16)4-5-11(9)21-8-13(20)17-15-18-14(19-23-15)12-3-2-6-22-12;1-2-4-6-5-3-1/h6*2-7H,8H2,1H3,(H,17,18,19,20);1-6H.
What are the key properties of benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide)?
benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide) has a molecular weight of 2273.32 g/mol, XLogP of 27.16, 30 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hexakis(2-(4-chloro-2-methylphenoxy)-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)acetamide) is sourced from PubChem (CID 175653214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).