methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate

C19H20FN3O4S — CID 166532113

IUPACmethyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)s1
InChIInChI=1S/C19H20FN3O4S/c1-9(2)15(16-10(3)12-7-11(20)5-6-13(12)27-16)23-19(25)22-14-8-21-17(28-14)18(24)26-4/h5-9,15H,1-4H3,(H2,22,23,25)/t15-/m0/s1
InChIKeyGZKJTELVFUWNLG-HNNXBMFYSA-N
MW405.45 g/mol
LogP4.64
Rot. Bonds5

About methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate

methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate (PubChem CID 166532113) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate
PubChem CID166532113
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Namemethyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)s1
InChIInChI=1S/C19H20FN3O4S/c1-9(2)15(16-10(3)12-7-11(20)5-6-13(12)27-16)23-19(25)22-14-8-21-17(28-14)18(24)26-4/h5-9,15H,1-4H3,(H2,22,23,25)/t15-/m0/s1
InChIKeyGZKJTELVFUWNLG-HNNXBMFYSA-N
XLogP4.64
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 71866426
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 91662108
5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide
CID 166532246
5-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide
CID 166532600
5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N,N-dimethyl-1,3-thiazole-2-carboxamide
CID 166532611
5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide
CID 170776328
5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N,N-dimethyl-1,3-thiazole-2-carboxamide
CID 170776358
5-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N,N-dimethyl-1,3-thiazole-2-carboxamide
CID 170776373
Methyl 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate
CID 175566500
5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid
CID 175566538
5-[[1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid
CID 175566540
N-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-1,3-thiazol-5-amine
CID 178645457

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate (CID 166532113) is methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate is COC(=O)c1ncc(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)s1.
What is the InChIKey of methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate?
The InChIKey is GZKJTELVFUWNLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-9(2)15(16-10(3)12-7-11(20)5-6-13(12)27-16)23-19(25)22-14-8-21-17(28-14)18(24)26-4/h5-9,15H,1-4H3,(H2,22,23,25)/t15-/m0/s1.
What are the key properties of methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate?
methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 166532113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).