2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide

C25H29FN4O2S — CID 129490857

IUPAC2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1nccs1
InChIInChI=1S/C25H29FN4O2S/c1-18(25-27-9-14-33-25)28-24(31)17-32-23-8-5-20(19-3-6-22(26)7-4-19)15-21(23)16-30-12-10-29(2)11-13-30/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,28,31)/t18-/m1/s1
InChIKeySARARQXMJSRUKG-GOSISDBHSA-N
MW468.60 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide

2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide (PubChem CID 129490857) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
PubChem CID129490857
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC Name2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1nccs1
InChIInChI=1S/C25H29FN4O2S/c1-18(25-27-9-14-33-25)28-24(31)17-32-23-8-5-20(19-3-6-22(26)7-4-19)15-21(23)16-30-12-10-29(2)11-13-30/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,28,31)/t18-/m1/s1
InChIKeySARARQXMJSRUKG-GOSISDBHSA-N
XLogP3.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid
CID 170425534
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
CID 45201213
N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
CID 170795149
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436462
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436470
2-(3,5-dichlorophenoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 71994849
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8749879
N-[(2S)-butan-2-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436232
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 112771065
N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
CID 170795117
N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
CID 170795104
2-(2,4-difluorophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 31849974

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide (CID 129490857) is 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide is C[C@@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1nccs1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
The InChIKey is SARARQXMJSRUKG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-18(25-27-9-14-33-25)28-24(31)17-32-23-8-5-20(19-3-6-22(26)7-4-19)15-21(23)16-30-12-10-29(2)11-13-30/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,28,31)/t18-/m1/s1.
What are the key properties of 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 129490857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).