2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide

C20H18F3N3O3S2 — CID 166357013

IUPAC2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(CC(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cs1)C(N)=O
InChIInChI=1S/C20H18F3N3O3S2/c1-11(18(24)28)31-19-26-14(10-30-19)8-17(27)25-9-15-5-6-16(29-15)12-3-2-4-13(7-12)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H2,24,28)(H,25,27)
InChIKeyZNJCITPKUNUCHH-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.25
Rot. Bonds8

About 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide

2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide (PubChem CID 166357013) has the molecular formula C20H18F3N3O3S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide
PubChem CID166357013
Molecular FormulaC20H18F3N3O3S2
Molecular Weight469.51 g/mol
Exact Mass469.07
IUPAC Name2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(CC(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cs1)C(N)=O
InChIInChI=1S/C20H18F3N3O3S2/c1-11(18(24)28)31-19-26-14(10-30-19)8-17(27)25-9-15-5-6-16(29-15)12-3-2-4-13(7-12)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H2,24,28)(H,25,27)
InChIKeyZNJCITPKUNUCHH-UHFFFAOYSA-N
XLogP4.25
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 120831655
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120831654
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine;hydrochloride
CID 17156683
N-[[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 31978592
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 86877161
1-methyl-5-methylsulfonyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]pyrazole-4-carboxamide
CID 155949482
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 48731441
3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17210670
N-(1-aminohexan-2-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 119668781
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31871936

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide (CID 166357013) is 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide is CC(Sc1nc(CC(=O)NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cs1)C(N)=O.
What is the InChIKey of 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ZNJCITPKUNUCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S2/c1-11(18(24)28)31-19-26-14(10-30-19)8-17(27)25-9-15-5-6-16(29-15)12-3-2-4-13(7-12)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H2,24,28)(H,25,27).
What are the key properties of 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide?
2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide has a molecular weight of 469.51 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 166357013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).