2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide

C21H23FN3O2S+ — CID 9468078

IUPAC2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@@H](c1ccco1)[NH+]1CCCC1
InChIInChI=1S/C21H22FN3O2S/c22-16-7-5-15(6-8-16)21-24-17(14-28-21)12-20(26)23-13-18(19-4-3-11-27-19)25-9-1-2-10-25/h3-8,11,14,18H,1-2,9-10,12-13H2,(H,23,26)/p+1/t18-/m0/s1
InChIKeyNTVJLFAKGVUHNY-SFHVURJKSA-O
MW400.50 g/mol
LogP2.62
Rot. Bonds7

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide (PubChem CID 9468078) has the molecular formula C21H23FN3O2S+ and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
PubChem CID9468078
Molecular FormulaC21H23FN3O2S+
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@@H](c1ccco1)[NH+]1CCCC1
InChIInChI=1S/C21H22FN3O2S/c22-16-7-5-15(6-8-16)21-24-17(14-28-21)12-20(26)23-13-18(19-4-3-11-27-19)25-9-1-2-10-25/h3-8,11,14,18H,1-2,9-10,12-13H2,(H,23,26)/p+1/t18-/m0/s1
InChIKeyNTVJLFAKGVUHNY-SFHVURJKSA-O
XLogP2.62
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
CID 9318401
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86911956
N-[2-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 7780251
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55435927
N-[2-(2-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 9490539
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 9204934
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 42895093
(2S)-3-[[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-hydroxypropanoic acid
CID 107833521
benzyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 18271955
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 32978171
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 9318883

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide (CID 9468078) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide is O=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@@H](c1ccco1)[NH+]1CCCC1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
The InChIKey is NTVJLFAKGVUHNY-SFHVURJKSA-O. The full InChI is InChI=1S/C21H22FN3O2S/c22-16-7-5-15(6-8-16)21-24-17(14-28-21)12-20(26)23-13-18(19-4-3-11-27-19)25-9-1-2-10-25/h3-8,11,14,18H,1-2,9-10,12-13H2,(H,23,26)/p+1/t18-/m0/s1.
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide?
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide is sourced from PubChem (CID 9468078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).