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

C21H18FN5O2S — CID 112828582

IUPAC2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H18FN5O2S/c1-14-20(30-19(26-14)11-29-18-8-4-16(22)5-9-18)21(28)24-10-15-2-6-17(7-3-15)27-13-23-12-25-27/h2-9,12-13H,10-11H2,1H3,(H,24,28)
InChIKeyYECMVQCQCGUENB-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.68
Rot. Bonds7

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

2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 112828582) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID112828582
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H18FN5O2S/c1-14-20(30-19(26-14)11-29-18-8-4-16(22)5-9-18)21(28)24-10-15-2-6-17(7-3-15)27-13-23-12-25-27/h2-9,12-13H,10-11H2,1H3,(H,24,28)
InChIKeyYECMVQCQCGUENB-UHFFFAOYSA-N
XLogP3.68
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 112826458
N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 24535888
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
4-(1,2,4-triazol-1-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 18286168
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
1-(4-fluorophenyl)-4-methyl-2-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 172658394
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119368687
2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24639532
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 60525782

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 112828582) is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is YECMVQCQCGUENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-14-20(30-19(26-14)11-29-18-8-4-16(22)5-9-18)21(28)24-10-15-2-6-17(7-3-15)27-13-23-12-25-27/h2-9,12-13H,10-11H2,1H3,(H,24,28).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 112828582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).