2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

C16H20FN3OS — CID 112810877

IUPAC2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESC=C(C)CN(CC)C(C)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H20FN3OS/c1-5-20(9-10(2)3)11(4)15(21)19-16-18-13-7-6-12(17)8-14(13)22-16/h6-8,11H,2,5,9H2,1,3-4H3,(H,18,19,21)
InChIKeyNTFSCHHMCIZSJA-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.66
Rot. Bonds6

About 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 112810877) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
PubChem CID112810877
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
SMILESC=C(C)CN(CC)C(C)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H20FN3OS/c1-5-20(9-10(2)3)11(4)15(21)19-16-18-13-7-6-12(17)8-14(13)22-16/h6-8,11H,2,5,9H2,1,3-4H3,(H,18,19,21)
InChIKeyNTFSCHHMCIZSJA-UHFFFAOYSA-N
XLogP3.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 86911557
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 111334134
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 78826947
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662
2-(benzimidazol-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 43063903
N-(6-amino-1,3-benzothiazol-2-yl)-2-[butan-2-yl(methyl)amino]propanamide
CID 43272521
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
6-fluoro-N-(2-methylbutyl)-1,3-benzothiazol-2-amine
CID 79143974

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide (CID 112810877) is 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is C=C(C)CN(CC)C(C)C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is NTFSCHHMCIZSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-5-20(9-10(2)3)11(4)15(21)19-16-18-13-7-6-12(17)8-14(13)22-16/h6-8,11H,2,5,9H2,1,3-4H3,(H,18,19,21).
What are the key properties of 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide?
2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 321.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 112810877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).