4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide

C17H17FN2OS2 — CID 126420574

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cc(CCCC(=O)Nc2nc3ccc(F)cc3s2)c(C)s1
InChIInChI=1S/C17H17FN2OS2/c1-10-8-12(11(2)22-10)4-3-5-16(21)20-17-19-14-7-6-13(18)9-15(14)23-17/h6-9H,3-5H2,1-2H3,(H,19,20,21)
InChIKeyCSOZHCJIPCKGDM-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.08
Rot. Bonds5

About 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide

4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 126420574) has the molecular formula C17H17FN2OS2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
PubChem CID126420574
Molecular FormulaC17H17FN2OS2
Molecular Weight348.47 g/mol
Exact Mass348.08
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cc(CCCC(=O)Nc2nc3ccc(F)cc3s2)c(C)s1
InChIInChI=1S/C17H17FN2OS2/c1-10-8-12(11(2)22-10)4-3-5-16(21)20-17-19-14-7-6-13(18)9-15(14)23-17/h6-9H,3-5H2,1-2H3,(H,19,20,21)
InChIKeyCSOZHCJIPCKGDM-UHFFFAOYSA-N
XLogP5.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
CID 171354020
4-(1H-benzimidazol-2-ylsulfanyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 2102486
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 78826947
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 24509129
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2694590
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 7733374
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide (CID 126420574) is 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide is Cc1cc(CCCC(=O)Nc2nc3ccc(F)cc3s2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is CSOZHCJIPCKGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS2/c1-10-8-12(11(2)22-10)4-3-5-16(21)20-17-19-14-7-6-13(18)9-15(14)23-17/h6-9H,3-5H2,1-2H3,(H,19,20,21).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide?
4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 348.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 126420574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).