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

C18H18FN3O4S — CID 175566540

IUPAC5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid
SMILESCc1c(C(NC(=O)Nc2cnc(C(=O)O)s2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C18H18FN3O4S/c1-8(2)14(15-9(3)11-6-10(19)4-5-12(11)26-15)22-18(25)21-13-7-20-16(27-13)17(23)24/h4-8,14H,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyJZIDNGFELVPJFT-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.55
Rot. Bonds5

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

5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid (PubChem CID 175566540) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid
PubChem CID175566540
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid
SMILESCc1c(C(NC(=O)Nc2cnc(C(=O)O)s2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C18H18FN3O4S/c1-8(2)14(15-9(3)11-6-10(19)4-5-12(11)26-15)22-18(25)21-13-7-20-16(27-13)17(23)24/h4-8,14H,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyJZIDNGFELVPJFT-UHFFFAOYSA-N
XLogP4.55
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate
CID 166532113
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
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 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid (CID 175566540) is 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid is Cc1c(C(NC(=O)Nc2cnc(C(=O)O)s2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid?
The InChIKey is JZIDNGFELVPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-8(2)14(15-9(3)11-6-10(19)4-5-12(11)26-15)22-18(25)21-13-7-20-16(27-13)17(23)24/h4-8,14H,1-3H3,(H,23,24)(H2,21,22,25).
What are the key properties of 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid?
5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 175566540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).