N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide

C27H30F3N5OS2 — CID 90759794

IUPACN-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide
SMILES[H]/N=N/C(CNC(=O)c1ccc(C(CCCC)Sc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1)/N=N/[H]
InChIInChI=1S/C27H30F3N5OS2/c1-4-5-6-21(22-11-12-23(38-22)26(36)33-15-24(34-31)35-32)37-20-13-16(2)25(17(3)14-20)18-7-9-19(10-8-18)27(28,29)30/h7-14,21,24,31-32H,4-6,15H2,1-3H3,(H,33,36)/b34-31+,35-32+
InChIKeyCHYLDISTCJCKDO-UTMVNRITSA-N
MW561.70 g/mol
LogP9.19
Rot. Bonds12

About N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide

N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide (PubChem CID 90759794) has the molecular formula C27H30F3N5OS2 and a molecular weight of 561.70 g/mol. Its IUPAC name is N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide
PubChem CID90759794
Molecular FormulaC27H30F3N5OS2
Molecular Weight561.70 g/mol
Exact Mass561.18
IUPAC NameN-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide
SMILES[H]/N=N/C(CNC(=O)c1ccc(C(CCCC)Sc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1)/N=N/[H]
InChIInChI=1S/C27H30F3N5OS2/c1-4-5-6-21(22-11-12-23(38-22)26(36)33-15-24(34-31)35-32)37-20-13-16(2)25(17(3)14-20)18-7-9-19(10-8-18)27(28,29)30/h7-14,21,24,31-32H,4-6,15H2,1-3H3,(H,33,36)/b34-31+,35-32+
InChIKeyCHYLDISTCJCKDO-UTMVNRITSA-N
XLogP9.19
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate
CID 67486830
3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 87417757
N-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxamide
CID 59512170
N-(2-diazenyl-2-iminoethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxamide
CID 89088384
N-[(2Z)-2-diazenyl-2-hydrazinylideneethyl]-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2,2-dimethylpropyl]thiophene-2-carboxamide
CID 59512169
3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484847
5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid
CID 67485740
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019
methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate
CID 59355959
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
CID 67486822
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
CID 68602969

Frequently Asked Questions

What is the IUPAC name of N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide?
The IUPAC name of N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide (CID 90759794) is N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide is [H]/N=N/C(CNC(=O)c1ccc(C(CCCC)Sc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1)/N=N/[H].
What is the InChIKey of N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide?
The InChIKey is CHYLDISTCJCKDO-UTMVNRITSA-N. The full InChI is InChI=1S/C27H30F3N5OS2/c1-4-5-6-21(22-11-12-23(38-22)26(36)33-15-24(34-31)35-32)37-20-13-16(2)25(17(3)14-20)18-7-9-19(10-8-18)27(28,29)30/h7-14,21,24,31-32H,4-6,15H2,1-3H3,(H,33,36)/b34-31+,35-32+.
What are the key properties of N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide?
N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 9.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-didiazenylethyl)-5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxamide is sourced from PubChem (CID 90759794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).