N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide

C23H26FN3O3S — CID 23607783

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CCCN(C(=O)Cc3ccccc3F)C2)sc2c1CCCC2
InChIInChI=1S/C23H26FN3O3S/c24-17-9-3-1-6-14(17)12-19(28)27-11-5-7-15(13-27)22(30)26-23-20(21(25)29)16-8-2-4-10-18(16)31-23/h1,3,6,9,15H,2,4-5,7-8,10-13H2,(H2,25,29)(H,26,30)
InChIKeyXXKCDFPUHOFMKT-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.28
Rot. Bonds5

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide (PubChem CID 23607783) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide
PubChem CID23607783
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C2CCCN(C(=O)Cc3ccccc3F)C2)sc2c1CCCC2
InChIInChI=1S/C23H26FN3O3S/c24-17-9-3-1-6-14(17)12-19(28)27-11-5-7-15(13-27)22(30)26-23-20(21(25)29)16-8-2-4-10-18(16)31-23/h1,3,6,9,15H,2,4-5,7-8,10-13H2,(H2,25,29)(H,26,30)
InChIKeyXXKCDFPUHOFMKT-UHFFFAOYSA-N
XLogP3.28
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-Diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1190625
(5R)-N,N-Diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16122638
6-Tert-butyl-2-[(2,6-difluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3604361
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
N-(3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 1190622
3-N,3-N-diethyl-5-methyl-2-N-(thiophene-2-)-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido
CID 23628220
1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989070
2-benzamido-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1111969
N-(6-acetyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597271

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide (CID 23607783) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide is NC(=O)c1c(NC(=O)C2CCCN(C(=O)Cc3ccccc3F)C2)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide?
The InChIKey is XXKCDFPUHOFMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c24-17-9-3-1-6-14(17)12-19(28)27-11-5-7-15(13-27)22(30)26-23-20(21(25)29)16-8-2-4-10-18(16)31-23/h1,3,6,9,15H,2,4-5,7-8,10-13H2,(H2,25,29)(H,26,30).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[2-(2-fluorophenyl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 23607783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).