N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C21H20FN3O2S2 — CID 55431337

IUPACN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1
InChIInChI=1S/C21H20FN3O2S2/c1-13-6-8-17(9-7-13)23-19(26)12-28-14(2)20(27)25-21-24-18(11-29-21)15-4-3-5-16(22)10-15/h3-11,14H,12H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyBLRATKQXOGSPGV-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.96
Rot. Bonds7

About N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 55431337) has the molecular formula C21H20FN3O2S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID55431337
Molecular FormulaC21H20FN3O2S2
Molecular Weight429.54 g/mol
Exact Mass429.10
IUPAC NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1
InChIInChI=1S/C21H20FN3O2S2/c1-13-6-8-17(9-7-13)23-19(26)12-28-14(2)20(27)25-21-24-18(11-29-21)15-4-3-5-16(22)10-15/h3-11,14H,12H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyBLRATKQXOGSPGV-UHFFFAOYSA-N
XLogP4.96
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 119694895
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
(2S)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-methylphenoxy)propanamide
CID 32622848
2-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 112760871
2-amino-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-3-methylpentanamide;hydrochloride
CID 119694884
(2R)-2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
CID 2341123
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 9204302
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzamide
CID 32622565
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18899137
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 55431337) is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1.
What is the InChIKey of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is BLRATKQXOGSPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S2/c1-13-6-8-17(9-7-13)23-19(26)12-28-14(2)20(27)25-21-24-18(11-29-21)15-4-3-5-16(22)10-15/h3-11,14H,12H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 429.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55431337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).