cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

C25H35F3N6O2S2 — CID 143650157

IUPACcyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCN(c1ccc(/N=N/c2nnc(C(=O)OC3CCCCC3)s2)c(NSC(F)(F)F)c1)C(C)(C)CC(C)C
InChIInChI=1S/C25H35F3N6O2S2/c1-6-34(24(4,5)15-16(2)3)17-12-13-19(20(14-17)33-38-25(26,27)28)29-31-23-32-30-21(37-23)22(35)36-18-10-8-7-9-11-18/h12-14,16,18,33H,6-11,15H2,1-5H3/b31-29+
InChIKeyPKIJGAGYSOLFMT-OWWNRXNESA-N
MW572.72 g/mol
LogP8.67
Rot. Bonds11

About cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 143650157) has the molecular formula C25H35F3N6O2S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID143650157
Molecular FormulaC25H35F3N6O2S2
Molecular Weight572.72 g/mol
Exact Mass572.22
IUPAC Namecyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCN(c1ccc(/N=N/c2nnc(C(=O)OC3CCCCC3)s2)c(NSC(F)(F)F)c1)C(C)(C)CC(C)C
InChIInChI=1S/C25H35F3N6O2S2/c1-6-34(24(4,5)15-16(2)3)17-12-13-19(20(14-17)33-38-25(26,27)28)29-31-23-32-30-21(37-23)22(35)36-18-10-8-7-9-11-18/h12-14,16,18,33H,6-11,15H2,1-5H3/b31-29+
InChIKeyPKIJGAGYSOLFMT-OWWNRXNESA-N
XLogP8.67
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 143650157) is cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCN(c1ccc(/N=N/c2nnc(C(=O)OC3CCCCC3)s2)c(NSC(F)(F)F)c1)C(C)(C)CC(C)C.
What is the InChIKey of cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is PKIJGAGYSOLFMT-OWWNRXNESA-N. The full InChI is InChI=1S/C25H35F3N6O2S2/c1-6-34(24(4,5)15-16(2)3)17-12-13-19(20(14-17)33-38-25(26,27)28)29-31-23-32-30-21(37-23)22(35)36-18-10-8-7-9-11-18/h12-14,16,18,33H,6-11,15H2,1-5H3/b31-29+.
What are the key properties of cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 572.72 g/mol, XLogP of 8.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 143650157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).