methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C21H25F2N3O4S — CID 87478795

IUPACmethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1
InChIInChI=1S/C21H25F2N3O4S/c1-5-6-15(24-16(27)9-12-7-13(22)10-14(23)8-12)19(28)26-21-25-17(20(29)30-4)18(31-21)11(2)3/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,24,27)(H,25,26,28)/t15-/m0/s1
InChIKeyPSVFYKRXIOYCIJ-HNNXBMFYSA-N
MW453.51 g/mol
LogP3.80
Rot. Bonds9

About methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 87478795) has the molecular formula C21H25F2N3O4S and a molecular weight of 453.51 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID87478795
Molecular FormulaC21H25F2N3O4S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1
InChIInChI=1S/C21H25F2N3O4S/c1-5-6-15(24-16(27)9-12-7-13(22)10-14(23)8-12)19(28)26-21-25-17(20(29)30-4)18(31-21)11(2)3/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,24,27)(H,25,26,28)/t15-/m0/s1
InChIKeyPSVFYKRXIOYCIJ-HNNXBMFYSA-N
XLogP3.80
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 44435492
Ethyl 5-methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 2474286
1-({[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}carbonyl)propyl N-benzoylleucinate
CID 2915100
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-ethyl-4-methyl-1,3-thiazol-2-yl)pentanamide
CID 44435493
(2S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 44435494
Ethyl 2-[(2-benzamidoacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 90655325
Ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 90655328
Ethyl 4-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 90655329
Methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178255748
Methyl 2-[[2-(5-methyl-6-oxopyrimidin-1-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178293003
Methyl 5-benzyl-2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 178293342
Methyl 5-[2-(3-chlorophenyl)ethyl]-2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 178293386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 87478795) is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is PSVFYKRXIOYCIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S/c1-5-6-15(24-16(27)9-12-7-13(22)10-14(23)8-12)19(28)26-21-25-17(20(29)30-4)18(31-21)11(2)3/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,24,27)(H,25,26,28)/t15-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87478795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).