N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide

C27H19F3N4O2S2 — CID 59216636

IUPACN-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)Nc1ccc(-c2ccc(SNc3nccs3)cc2)cc1
InChIInChI=1S/C27H19F3N4O2S2/c28-27(29,30)22-3-1-2-21-23(12-13-31-25(21)22)36-16-24(35)33-19-8-4-17(5-9-19)18-6-10-20(11-7-18)38-34-26-32-14-15-37-26/h1-15H,16H2,(H,32,34)(H,33,35)
InChIKeyKXQHSDGRENGZGS-UHFFFAOYSA-N
MW552.60 g/mol
LogP7.51
Rot. Bonds8

About N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide

N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide (PubChem CID 59216636) has the molecular formula C27H19F3N4O2S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide
PubChem CID59216636
Molecular FormulaC27H19F3N4O2S2
Molecular Weight552.60 g/mol
Exact Mass552.09
IUPAC NameN-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)Nc1ccc(-c2ccc(SNc3nccs3)cc2)cc1
InChIInChI=1S/C27H19F3N4O2S2/c28-27(29,30)22-3-1-2-21-23(12-13-31-25(21)22)36-16-24(35)33-19-8-4-17(5-9-19)18-6-10-20(11-7-18)38-34-26-32-14-15-37-26/h1-15H,16H2,(H,32,34)(H,33,35)
InChIKeyKXQHSDGRENGZGS-UHFFFAOYSA-N
XLogP7.51
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide?
The IUPAC name of N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide (CID 59216636) is N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide.
What is the SMILES notation for N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide?
The canonical SMILES for N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide is O=C(COc1ccnc2c(C(F)(F)F)cccc12)Nc1ccc(-c2ccc(SNc3nccs3)cc2)cc1.
What is the InChIKey of N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide?
The InChIKey is KXQHSDGRENGZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2S2/c28-27(29,30)22-3-1-2-21-23(12-13-31-25(21)22)36-16-24(35)33-19-8-4-17(5-9-19)18-6-10-20(11-7-18)38-34-26-32-14-15-37-26/h1-15H,16H2,(H,32,34)(H,33,35).
What are the key properties of N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide?
N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide has a molecular weight of 552.60 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide is sourced from PubChem (CID 59216636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).