4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide

C25H19F2N3O4S — CID 2460495

IUPAC4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O4S/c1-33-22-12-16(4-11-21(22)34-13-23(31)28-19-9-7-18(27)8-10-19)24(32)30-25-29-20(14-35-25)15-2-5-17(26)6-3-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyLBJSPMHAFCVEPC-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.37
Rot. Bonds8

About 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide

4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide (PubChem CID 2460495) has the molecular formula C25H19F2N3O4S and a molecular weight of 495.51 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
PubChem CID2460495
Molecular FormulaC25H19F2N3O4S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O4S/c1-33-22-12-16(4-11-21(22)34-13-23(31)28-19-9-7-18(27)8-10-19)24(32)30-25-29-20(14-35-25)15-2-5-17(26)6-3-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyLBJSPMHAFCVEPC-UHFFFAOYSA-N
XLogP5.37
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N1-(1,3-benzothiazol-2-yl)-2-{2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)-1-propenyl]phenoxy}acetamide
CID 60148068
N1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2-2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)-1-propenyl]phenoxyacetamide
CID 60148075
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 786111
3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 2469116
3-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 5191473
N-(5-benzyl-4-phenylthiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide
CID 11856514
N1-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)-1-propenyl]phenoxyacetamide
CID 60148078
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 2124953
N-(4,6-difluorobenzo[d]thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 2159185
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2159227
[2-Oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate
CID 2427692

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide?
The IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide (CID 2460495) is 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide?
The canonical SMILES for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide is COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide?
The InChIKey is LBJSPMHAFCVEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4S/c1-33-22-12-16(4-11-21(22)34-13-23(31)28-19-9-7-18(27)8-10-19)24(32)30-25-29-20(14-35-25)15-2-5-17(26)6-3-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30,32).
What are the key properties of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide?
4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide has a molecular weight of 495.51 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 2460495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).