N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C22H22FN3O3S — CID 112826458

IUPACN-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCNC(=O)c1ccc(CNC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C22H22FN3O3S/c1-3-24-21(27)16-6-4-15(5-7-16)12-25-22(28)20-14(2)26-19(30-20)13-29-18-10-8-17(23)9-11-18/h4-11H,3,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYEWNBFGDNPYIDG-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.85
Rot. Bonds8

About N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 112826458) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID112826458
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC NameN-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCNC(=O)c1ccc(CNC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C22H22FN3O3S/c1-3-24-21(27)16-6-4-15(5-7-16)12-25-22(28)20-14(2)26-19(30-20)13-29-18-10-8-17(23)9-11-18/h4-11H,3,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYEWNBFGDNPYIDG-UHFFFAOYSA-N
XLogP3.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 112828582
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
4-[[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]benzoic acid
CID 120512064
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616472
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119568744
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
N'-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbohydrazide
CID 24621720

Frequently Asked Questions

What is the IUPAC name of N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 112826458) is N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is CCNC(=O)c1ccc(CNC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1.
What is the InChIKey of N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is YEWNBFGDNPYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-3-24-21(27)16-6-4-15(5-7-16)12-25-22(28)20-14(2)26-19(30-20)13-29-18-10-8-17(23)9-11-18/h4-11H,3,12-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 112826458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).