2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H20F2N2O3S — CID 39945126

IUPAC2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2sc(Cc3ccccc3)nc2C)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O3S/c1-13-19(29-18(25-13)11-14-6-4-3-5-7-14)20(26)24-12-15-8-9-16(28-21(22)23)17(10-15)27-2/h3-10,21H,11-12H2,1-2H3,(H,24,26)
InChIKeyMGWDXHUMOPTFDZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.58
Rot. Bonds8

About 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 39945126) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID39945126
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2sc(Cc3ccccc3)nc2C)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O3S/c1-13-19(29-18(25-13)11-14-6-4-3-5-7-14)20(26)24-12-15-8-9-16(28-21(22)23)17(10-15)27-2/h3-10,21H,11-12H2,1-2H3,(H,24,26)
InChIKeyMGWDXHUMOPTFDZ-UHFFFAOYSA-N
XLogP4.58
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55653234
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-fluoro-6-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42568657
2-benzyl-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084154
4-(difluoromethoxy)-3-methoxy-N-[2-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 25440089
5-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 41497826
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 40705938
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 31424405
2-benzyl-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 39084112
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 42581776
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]benzamide
CID 40716159
2-benzyl-N-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084159
2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-1,3-thiazole-5-carboxamide
CID 71148030

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 39945126) is 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1cc(CNC(=O)c2sc(Cc3ccccc3)nc2C)ccc1OC(F)F.
What is the InChIKey of 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MGWDXHUMOPTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-13-19(29-18(25-13)11-14-6-4-3-5-7-14)20(26)24-12-15-8-9-16(28-21(22)23)17(10-15)27-2/h3-10,21H,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 39945126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).