S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate

C18H21F3N4O3S2 — CID 167309149

IUPACS-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate
SMILESCN(C(=O)SS)c1ccc(NC(=O)CCCCCCc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H21F3N4O3S2/c1-25(17(27)30-29)13-10-8-12(9-11-13)22-15(26)7-5-3-2-4-6-14-23-16(28-24-14)18(19,20)21/h8-11,29H,2-7H2,1H3,(H,22,26)
InChIKeyFUZNKLGEFATQDO-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.35
Rot. Bonds9

About S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate

S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate (PubChem CID 167309149) has the molecular formula C18H21F3N4O3S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate.

Molecular Properties

Compound NameS-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate
PubChem CID167309149
Molecular FormulaC18H21F3N4O3S2
Molecular Weight462.52 g/mol
Exact Mass462.10
IUPAC NameS-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate
SMILESCN(C(=O)SS)c1ccc(NC(=O)CCCCCCc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H21F3N4O3S2/c1-25(17(27)30-29)13-10-8-12(9-11-13)22-15(26)7-5-3-2-4-6-14-23-16(28-24-14)18(19,20)21/h8-11,29H,2-7H2,1H3,(H,22,26)
InChIKeyFUZNKLGEFATQDO-UHFFFAOYSA-N
XLogP5.35
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide
CID 167308930
N-(3-methoxyphenyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanamide
CID 71558109
N-[5-(dimethylamino)-2-pyridinyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propanamide
CID 71557119
7-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]heptanamide
CID 119767457
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977468
N-(4-fluorophenyl)-2,2-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]hexanamide
CID 71559173
N-[4-(diethylamino)phenyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butanamide
CID 52667872
5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-1-ol
CID 167077907
methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
CID 166583715
4-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 120561997
1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea
CID 166977261
1-methyl-1-prop-2-enoxy-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 134367014

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate?
The IUPAC name of S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate (CID 167309149) is S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate.
What is the SMILES notation for S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate?
The canonical SMILES for S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate is CN(C(=O)SS)c1ccc(NC(=O)CCCCCCc2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate?
The InChIKey is FUZNKLGEFATQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S2/c1-25(17(27)30-29)13-10-8-12(9-11-13)22-15(26)7-5-3-2-4-6-14-23-16(28-24-14)18(19,20)21/h8-11,29H,2-7H2,1H3,(H,22,26).
What are the key properties of S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate?
S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate has a molecular weight of 462.52 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate is sourced from PubChem (CID 167309149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).