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

C19H21FN4O3S — CID 166532246

IUPAC5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide
SMILESCNC(=O)c1ncc(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)s1
InChIInChI=1S/C19H21FN4O3S/c1-9(2)15(16-10(3)12-7-11(20)5-6-13(12)27-16)24-19(26)23-14-8-22-18(28-14)17(25)21-4/h5-9,15H,1-4H3,(H,21,25)(H2,23,24,26)/t15-/m0/s1
InChIKeyHZIPHHGBXXIKJP-HNNXBMFYSA-N
MW404.47 g/mol
LogP4.22
Rot. Bonds5

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

5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 166532246) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide
PubChem CID166532246
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide
SMILESCNC(=O)c1ncc(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)s1
InChIInChI=1S/C19H21FN4O3S/c1-9(2)15(16-10(3)12-7-11(20)5-6-13(12)27-16)24-19(26)23-14-8-22-18(28-14)17(25)21-4/h5-9,15H,1-4H3,(H,21,25)(H2,23,24,26)/t15-/m0/s1
InChIKeyHZIPHHGBXXIKJP-HNNXBMFYSA-N
XLogP4.22
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.22
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-(1-Benzofuran-2-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea
CID 71982708
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 91662108
(5-Fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840398
(7-Fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840595
methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate
CID 166532113
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide (CID 166532246) is 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide is CNC(=O)c1ncc(NC(=O)N[C@H](c2oc3ccc(F)cc3c2C)C(C)C)s1.
What is the InChIKey of 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is HZIPHHGBXXIKJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-9(2)15(16-10(3)12-7-11(20)5-6-13(12)27-16)24-19(26)23-14-8-22-18(28-14)17(25)21-4/h5-9,15H,1-4H3,(H,21,25)(H2,23,24,26)/t15-/m0/s1.
What are the key properties of 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide?
5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 166532246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).