N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide

C22H23FN4O2S — CID 93306618

IUPACN-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide
SMILESCN(C)CCNC(=O)[C@H](c1ccccc1)n1ccs/c1=N\C(=O)c1ccccc1F
InChIInChI=1S/C22H23FN4O2S/c1-26(2)13-12-24-21(29)19(16-8-4-3-5-9-16)27-14-15-30-22(27)25-20(28)17-10-6-7-11-18(17)23/h3-11,14-15,19H,12-13H2,1-2H3,(H,24,29)/b25-22-/t19-/m0/s1
InChIKeyPABQXQRKIVXREL-NWIBBQCFSA-N
MW426.52 g/mol
LogP2.70
Rot. Bonds7

About N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide

N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide (PubChem CID 93306618) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide
PubChem CID93306618
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide
SMILESCN(C)CCNC(=O)[C@H](c1ccccc1)n1ccs/c1=N\C(=O)c1ccccc1F
InChIInChI=1S/C22H23FN4O2S/c1-26(2)13-12-24-21(29)19(16-8-4-3-5-9-16)27-14-15-30-22(27)25-20(28)17-10-6-7-11-18(17)23/h3-11,14-15,19H,12-13H2,1-2H3,(H,24,29)/b25-22-/t19-/m0/s1
InChIKeyPABQXQRKIVXREL-NWIBBQCFSA-N
XLogP2.70
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide?
The IUPAC name of N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide (CID 93306618) is N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide?
The canonical SMILES for N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide is CN(C)CCNC(=O)[C@H](c1ccccc1)n1ccs/c1=N\C(=O)c1ccccc1F.
What is the InChIKey of N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide?
The InChIKey is PABQXQRKIVXREL-NWIBBQCFSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-26(2)13-12-24-21(29)19(16-8-4-3-5-9-16)27-14-15-30-22(27)25-20(28)17-10-6-7-11-18(17)23/h3-11,14-15,19H,12-13H2,1-2H3,(H,24,29)/b25-22-/t19-/m0/s1.
What are the key properties of N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide?
N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide has a molecular weight of 426.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide is sourced from PubChem (CID 93306618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).