(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C20H16FN5O2S — CID 166792741

IUPAC(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C20H16FN5O2S/c1-11(19(24)28)26(15-8-6-14(21)7-9-15)20-25-18(23)17(29-20)16(27)13-4-2-12(10-22)3-5-13/h2-9,11H,23H2,1H3,(H2,24,28)/t11-/m0/s1
InChIKeyGKXJLNUSMDYRQJ-NSHDSACASA-N
MW409.45 g/mol
LogP2.98
Rot. Bonds6

About (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792741) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792741
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C20H16FN5O2S/c1-11(19(24)28)26(15-8-6-14(21)7-9-15)20-25-18(23)17(29-20)16(27)13-4-2-12(10-22)3-5-13/h2-9,11H,23H2,1H3,(H2,24,28)/t11-/m0/s1
InChIKeyGKXJLNUSMDYRQJ-NSHDSACASA-N
XLogP2.98
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide with MolForge

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Launch Full Analysis

Related Compounds

4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-cyclopropylbenzamide
CID 166792798
2-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]ethyl acetate
CID 166792590
ethyl 2-[4-[4-amino-2-(N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenoxy]acetate
CID 167436469
2-(N-[4-amino-5-[6-(difluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792622
2-(N-[4-amino-5-[3-(difluoromethoxy)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 166792768
(2R)-2-(N-[4-amino-5-[4-chloro-3-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175849752
2-(N-[4-amino-5-(4-hydroxybenzoyl)-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
CID 166792687
benzyl N-[4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]phenyl]carbamate
CID 167523973
2-(N-(4-amino-5-benzoyl-1,3-thiazol-2-yl)-4-chloroanilino)propanamide
CID 166792731
(2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
CID 175860278
2-(N-(4-amino-5-benzoyl-1,3-thiazol-2-yl)-3-fluoroanilino)propanamide
CID 166792585
(2R)-2-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)-(6-fluoro-3-pyridinyl)amino]propanamide
CID 175849886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792741) is (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is C[C@@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C#N)cc2)s1.
What is the InChIKey of (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is GKXJLNUSMDYRQJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-11(19(24)28)26(15-8-6-14(21)7-9-15)20-25-18(23)17(29-20)16(27)13-4-2-12(10-22)3-5-13/h2-9,11H,23H2,1H3,(H2,24,28)/t11-/m0/s1.
What are the key properties of (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
(2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 409.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[4-amino-5-(4-cyanobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).