4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide

C16H11BrF2N2O2S — CID 47026194

IUPAC4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1Br
InChIInChI=1S/C16H11BrF2N2O2S/c1-7-13(14(17)8(2)23-7)15(22)21-16-20-12(6-24-16)9-3-4-10(18)11(19)5-9/h3-6H,1-2H3,(H,20,21,22)
InChIKeyGDHMSPSHBKQVLX-UHFFFAOYSA-N
MW413.24 g/mol
LogP5.31
Rot. Bonds3

About 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide

4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 47026194) has the molecular formula C16H11BrF2N2O2S and a molecular weight of 413.24 g/mol. Its IUPAC name is 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
PubChem CID47026194
Molecular FormulaC16H11BrF2N2O2S
Molecular Weight413.24 g/mol
Exact Mass411.97
IUPAC Name4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1Br
InChIInChI=1S/C16H11BrF2N2O2S/c1-7-13(14(17)8(2)23-7)15(22)21-16-20-12(6-24-16)9-3-4-10(18)11(19)5-9/h3-6H,1-2H3,(H,20,21,22)
InChIKeyGDHMSPSHBKQVLX-UHFFFAOYSA-N
XLogP5.31
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.24
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 8801425
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzamide
CID 16820840
4-bromo-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 55722825
4-tert-butyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4034255
5-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 3998198
5-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 26694315
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 18225324
3,6-dichloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 26176305
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 62045979
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16910414
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanylbenzamide
CID 16910435

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide (CID 47026194) is 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is Cc1oc(C)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1Br.
What is the InChIKey of 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is GDHMSPSHBKQVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O2S/c1-7-13(14(17)8(2)23-7)15(22)21-16-20-12(6-24-16)9-3-4-10(18)11(19)5-9/h3-6H,1-2H3,(H,20,21,22).
What are the key properties of 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide?
4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 413.24 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 47026194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).