3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide

C23H28FN3O2S — CID 138994070

IUPAC3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCC(C2CCN(C)CC2)C1
InChIInChI=1S/C23H28FN3O2S/c1-15-12-20(25-22(28)17-4-3-5-19(24)13-17)30-21(15)23(29)27-11-8-18(14-27)16-6-9-26(2)10-7-16/h3-5,12-13,16,18H,6-11,14H2,1-2H3,(H,25,28)
InChIKeyBJAUOJMTFIZGMF-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.25
Rot. Bonds4

About 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide

3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide (PubChem CID 138994070) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
PubChem CID138994070
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCC(C2CCN(C)CC2)C1
InChIInChI=1S/C23H28FN3O2S/c1-15-12-20(25-22(28)17-4-3-5-19(24)13-17)30-21(15)23(29)27-11-8-18(14-27)16-6-9-26(2)10-7-16/h3-5,12-13,16,18H,6-11,14H2,1-2H3,(H,25,28)
InChIKeyBJAUOJMTFIZGMF-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119412139
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
3-fluoro-N-[4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 55870430
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
3-fluoro-N-[4-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide;hydrochloride
CID 119545620
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 120819291
4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid
CID 119239290
3-fluoro-N-[5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55828192
3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 112834301
5-[(3-fluorobenzoyl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 60508290
3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55877832

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide (CID 138994070) is 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCC(C2CCN(C)CC2)C1.
What is the InChIKey of 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide?
The InChIKey is BJAUOJMTFIZGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-15-12-20(25-22(28)17-4-3-5-19(24)13-17)30-21(15)23(29)27-11-8-18(14-27)16-6-9-26(2)10-7-16/h3-5,12-13,16,18H,6-11,14H2,1-2H3,(H,25,28).
What are the key properties of 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide?
3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide has a molecular weight of 429.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 138994070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).