(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide

C18H22FN3O2S — CID 9041710

IUPAC(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H22FN3O2S/c1-13(18(24)20-9-8-16-7-4-10-25-16)22(2)12-17(23)21-15-6-3-5-14(19)11-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1
InChIKeyVRPKQPRWJHXMMZ-ZDUSSCGKSA-N
MW363.46 g/mol
LogP2.50
Rot. Bonds8

About (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide

(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 9041710) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID9041710
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H22FN3O2S/c1-13(18(24)20-9-8-16-7-4-10-25-16)22(2)12-17(23)21-15-6-3-5-14(19)11-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1
InChIKeyVRPKQPRWJHXMMZ-ZDUSSCGKSA-N
XLogP2.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(3-methylphenyl)propanamide
CID 9262561
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 8621084
N-(3-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000907
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9044697
(2R)-N-cyclopropyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 8676303
(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8676463
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 8555354
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 9439622
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]amino]acetamide
CID 9250544
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 111750360
(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8847225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide (CID 9041710) is (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide is C[C@@H](C(=O)NCCc1cccs1)N(C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is VRPKQPRWJHXMMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-13(18(24)20-9-8-16-7-4-10-25-16)22(2)12-17(23)21-15-6-3-5-14(19)11-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,24)(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide?
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 363.46 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 9041710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).