N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide

C25H29FN2O4S — CID 46006438

IUPACN-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)C(=O)CC(C)C)cc1OCc1nc(CO)cs1
InChIInChI=1S/C25H29FN2O4S/c1-17(2)10-25(30)28(12-18-4-7-20(26)8-5-18)13-19-6-9-22(31-3)23(11-19)32-15-24-27-21(14-29)16-33-24/h4-9,11,16-17,29H,10,12-15H2,1-3H3
InChIKeyYEXZGTYDHYZLDY-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.94
Rot. Bonds11

About N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide

N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide (PubChem CID 46006438) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide
PubChem CID46006438
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)C(=O)CC(C)C)cc1OCc1nc(CO)cs1
InChIInChI=1S/C25H29FN2O4S/c1-17(2)10-25(30)28(12-18-4-7-20(26)8-5-18)13-19-6-9-22(31-3)23(11-19)32-15-24-27-21(14-29)16-33-24/h4-9,11,16-17,29H,10,12-15H2,1-3H3
InChIKeyYEXZGTYDHYZLDY-UHFFFAOYSA-N
XLogP4.94
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]acetamide
CID 42836734
N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-4-methylbenzenesulfonamide
CID 42836819
2-fluoro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46006377
4-chloro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-propan-2-ylbenzamide
CID 46006413
N-(furan-2-ylmethyl)-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-2-methylpropanamide
CID 46006387
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide
CID 46006503
[2-[[5-[(butan-2-ylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-thiazol-4-yl]methanol
CID 42836664
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
CID 93165943
N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)acetamide
CID 24714416
N-[(2S)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165197
[2-[[5-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-thiazol-4-yl]methanol
CID 42836662
4-fluoro-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008063

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide (CID 46006438) is N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide is COc1ccc(CN(Cc2ccc(F)cc2)C(=O)CC(C)C)cc1OCc1nc(CO)cs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide?
The InChIKey is YEXZGTYDHYZLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-17(2)10-25(30)28(12-18-4-7-20(26)8-5-18)13-19-6-9-22(31-3)23(11-19)32-15-24-27-21(14-29)16-33-24/h4-9,11,16-17,29H,10,12-15H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide?
N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide has a molecular weight of 472.58 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 46006438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).