N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide

C25H21FN2O3S — CID 46164980

IUPACN-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2nc(C(=O)NCc3ccccc3)cs2)ccc1OCc1ccccc1F
InChIInChI=1S/C25H21FN2O3S/c1-30-23-13-18(11-12-22(23)31-15-19-9-5-6-10-20(19)26)25-28-21(16-32-25)24(29)27-14-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,27,29)
InChIKeyWHRLLWHYEHSHTP-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.47
Rot. Bonds8

About N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide (PubChem CID 46164980) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
PubChem CID46164980
Molecular FormulaC25H21FN2O3S
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC NameN-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2nc(C(=O)NCc3ccccc3)cs2)ccc1OCc1ccccc1F
InChIInChI=1S/C25H21FN2O3S/c1-30-23-13-18(11-12-22(23)31-15-19-9-5-6-10-20(19)26)25-28-21(16-32-25)24(29)27-14-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,27,29)
InChIKeyWHRLLWHYEHSHTP-UHFFFAOYSA-N
XLogP5.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46165537
2-[4-[(2,5-difluorophenyl)methoxy]-3-methoxyphenyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865996
2-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42865953
N-benzyl-2-[4-[(2,5-difluorophenyl)methoxy]-3-methoxyphenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 46165090
2-[3-[(2-fluorophenyl)methoxy]phenyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066403
2-[3-[(2-fluorophenyl)methoxy]phenyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46066422
2-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 46065628
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 42865957
N-benzyl-2-[4-[(2,6-difluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46065802
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066287
2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 42865936
2-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 46066250

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide (CID 46164980) is N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide is COc1cc(-c2nc(C(=O)NCc3ccccc3)cs2)ccc1OCc1ccccc1F.
What is the InChIKey of N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WHRLLWHYEHSHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-30-23-13-18(11-12-22(23)31-15-19-9-5-6-10-20(19)26)25-28-21(16-32-25)24(29)27-14-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,27,29).
What are the key properties of N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46164980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).