7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide

C17H19F3N2O2S2 — CID 90681247

IUPAC7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide
SMILESO=C(CCCCCCS)Nc1nc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C17H19F3N2O2S2/c18-17(19,20)24-13-8-6-12(7-9-13)14-11-26-16(21-14)22-15(23)5-3-1-2-4-10-25/h6-9,11,25H,1-5,10H2,(H,21,22,23)
InChIKeyGYXDDACJRSGRMV-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.53
Rot. Bonds9

About 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide

7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide (PubChem CID 90681247) has the molecular formula C17H19F3N2O2S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide.

Molecular Properties

Compound Name7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide
PubChem CID90681247
Molecular FormulaC17H19F3N2O2S2
Molecular Weight404.48 g/mol
Exact Mass404.08
IUPAC Name7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide
SMILESO=C(CCCCCCS)Nc1nc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C17H19F3N2O2S2/c18-17(19,20)24-13-8-6-12(7-9-13)14-11-26-16(21-14)22-15(23)5-3-1-2-4-10-25/h6-9,11,25H,1-5,10H2,(H,21,22,23)
InChIKeyGYXDDACJRSGRMV-UHFFFAOYSA-N
XLogP5.53
TPSA51.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87665224
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 4660471
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-N',N'-diethylpentanediamide
CID 56521249
5-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 43470750
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55757969
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119676243
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 28861417
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-phenoxybutanamide
CID 19173206
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975

Frequently Asked Questions

What is the IUPAC name of 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide?
The IUPAC name of 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide (CID 90681247) is 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide.
What is the SMILES notation for 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide?
The canonical SMILES for 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide is O=C(CCCCCCS)Nc1nc(-c2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide?
The InChIKey is GYXDDACJRSGRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2S2/c18-17(19,20)24-13-8-6-12(7-9-13)14-11-26-16(21-14)22-15(23)5-3-1-2-4-10-25/h6-9,11,25H,1-5,10H2,(H,21,22,23).
What are the key properties of 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide?
7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide has a molecular weight of 404.48 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanyl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]heptanamide is sourced from PubChem (CID 90681247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).