3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide

C23H22FN3O3S — CID 112834301

IUPAC3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H22FN3O3S/c1-15-13-20(25-22(29)16-5-4-6-17(24)14-16)31-21(15)23(30)27-11-9-26(10-12-27)18-7-2-3-8-19(18)28/h2-8,13-14,28H,9-12H2,1H3,(H,25,29)
InChIKeyVORZHYCMNVOVNF-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.12
Rot. Bonds4

About 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide

3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide (PubChem CID 112834301) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
PubChem CID112834301
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H22FN3O3S/c1-15-13-20(25-22(29)16-5-4-6-17(24)14-16)31-21(15)23(30)27-11-9-26(10-12-27)18-7-2-3-8-19(18)28/h2-8,13-14,28H,9-12H2,1H3,(H,25,29)
InChIKeyVORZHYCMNVOVNF-UHFFFAOYSA-N
XLogP4.12
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55917926
3-fluoro-N-[5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55828192
3-fluoro-N-[4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 55870430
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119412139
3-fluoro-N-[4-methyl-5-(3-methylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
CID 119579397
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid
CID 119239290
3-fluoro-N-[4-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide;hydrochloride
CID 119545620
3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
CID 138994070
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 120819291
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55852955

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide (CID 112834301) is 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The InChIKey is VORZHYCMNVOVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-15-13-20(25-22(29)16-5-4-6-17(24)14-16)31-21(15)23(30)27-11-9-26(10-12-27)18-7-2-3-8-19(18)28/h2-8,13-14,28H,9-12H2,1H3,(H,25,29).
What are the key properties of 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide has a molecular weight of 439.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 112834301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).