2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide

C21H25F5N4O2S — CID 90723407

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(F)(F)F)s1
InChIInChI=1S/C21H25F5N4O2S/c1-4-5-16(29-17(31)8-13-6-14(22)9-15(23)7-13)19(32)30-20-28-12(3)18(33-20)11(2)27-10-21(24,25)26/h6-7,9,11,16,27H,4-5,8,10H2,1-3H3,(H,29,31)(H,28,30,32)
InChIKeyUCUDEDZIYPIDMZ-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.41
Rot. Bonds10

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide (PubChem CID 90723407) has the molecular formula C21H25F5N4O2S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
PubChem CID90723407
Molecular FormulaC21H25F5N4O2S
Molecular Weight492.51 g/mol
Exact Mass492.16
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(F)(F)F)s1
InChIInChI=1S/C21H25F5N4O2S/c1-4-5-16(29-17(31)8-13-6-14(22)9-15(23)7-13)19(32)30-20-28-12(3)18(33-20)11(2)27-10-21(24,25)26/h6-7,9,11,16,27H,4-5,8,10H2,1-3H3,(H,29,31)(H,28,30,32)
InChIKeyUCUDEDZIYPIDMZ-UHFFFAOYSA-N
XLogP4.41
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2-methylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 10367283
N-[5-[1-(butylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91577520
N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91290153
N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91275313
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethylaminomethyl)-1,3-thiazol-2-yl]pentanamide
CID 91001589
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-1,3-thiazole-5-carboxamide
CID 87904395
N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91176467
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 87479201
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[2-methyl-1-(1-phenylethylamino)propan-2-yl]imidazol-4-yl]pentanamide
CID 11497153
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2-hydroxyethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 25010391
2-[[(2S)-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 87797605
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
CID 53327840

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide (CID 90723407) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(F)(F)F)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide?
The InChIKey is UCUDEDZIYPIDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5N4O2S/c1-4-5-16(29-17(31)8-13-6-14(22)9-15(23)7-13)19(32)30-20-28-12(3)18(33-20)11(2)27-10-21(24,25)26/h6-7,9,11,16,27H,4-5,8,10H2,1-3H3,(H,29,31)(H,28,30,32).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide has a molecular weight of 492.51 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 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-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide is sourced from PubChem (CID 90723407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).