2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide

C22H21F2N3O3S — CID 87748843

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide
SMILESCOCc1ccccc1-c1cnc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C22H21F2N3O3S/c1-13(26-20(28)9-14-7-16(23)10-17(24)8-14)21(29)27-22-25-11-19(31-22)18-6-4-3-5-15(18)12-30-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyITYSNRDQZBEKKJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.92
Rot. Bonds8

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 87748843) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide
PubChem CID87748843
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide
SMILESCOCc1ccccc1-c1cnc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C22H21F2N3O3S/c1-13(26-20(28)9-14-7-16(23)10-17(24)8-14)21(29)27-22-25-11-19(31-22)18-6-4-3-5-15(18)12-30-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyITYSNRDQZBEKKJ-UHFFFAOYSA-N
XLogP3.92
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide
CID 87748213
N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 87747186
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 72649575
N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91176467
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-phenoxybutylsulfanyl)-1,3-thiazol-2-yl]pentanamide
CID 25010213
(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide
CID 87747397
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-1,3-thiazole-5-carboxamide
CID 87904395
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethylaminomethyl)-1,3-thiazol-2-yl]pentanamide
CID 91001589
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
(2R)-N-(5-methyl-1,3-thiazol-2-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 94801580

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide (CID 87748843) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide is COCc1ccccc1-c1cnc(NC(=O)C(C)NC(=O)Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is ITYSNRDQZBEKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-13(26-20(28)9-14-7-16(23)10-17(24)8-14)21(29)27-22-25-11-19(31-22)18-6-4-3-5-15(18)12-30-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,28)(H,25,27,29).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 445.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 87748843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).