1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

C22H27FN4O3S — CID 55841442

IUPAC1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)CCN1CCC(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C22H27FN4O3S/c23-18-4-2-1-3-15(18)5-10-25-21(30)16-6-11-27(12-7-16)13-8-19(28)26-22-17(20(24)29)9-14-31-22/h1-4,9,14,16H,5-8,10-13H2,(H2,24,29)(H,25,30)(H,26,28)
InChIKeyHOHCQTRCWOBXLO-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.39
Rot. Bonds9

About 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 55841442) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID55841442
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)CCN1CCC(C(=O)NCCc2ccccc2F)CC1
InChIInChI=1S/C22H27FN4O3S/c23-18-4-2-1-3-15(18)5-10-25-21(30)16-6-11-27(12-7-16)13-8-19(28)26-22-17(20(24)29)9-14-31-22/h1-4,9,14,16H,5-8,10-13H2,(H2,24,29)(H,25,30)(H,26,28)
InChIKeyHOHCQTRCWOBXLO-UHFFFAOYSA-N
XLogP2.39
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[2-(2-fluorophenyl)ethyl]-1-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 47056014
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
2-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 56524617
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
N-[2-(2-fluorophenyl)ethyl]-1-[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl]piperidine-4-carboxamide
CID 55842848
1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55738816
N-[2-(2-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145613
N-[2-(2-fluorophenyl)ethyl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide
CID 55738783
1-(2,2-dimethylpropanoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 51181932
1-N-cyclopropyl-4-N-[2-(2-fluorophenyl)ethyl]piperidine-1,4-dicarboxamide
CID 113004650

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 55841442) is 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is NC(=O)c1ccsc1NC(=O)CCN1CCC(C(=O)NCCc2ccccc2F)CC1.
What is the InChIKey of 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is HOHCQTRCWOBXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c23-18-4-2-1-3-15(18)5-10-25-21(30)16-6-11-27(12-7-16)13-8-19(28)26-22-17(20(24)29)9-14-31-22/h1-4,9,14,16H,5-8,10-13H2,(H2,24,29)(H,25,30)(H,26,28).
What are the key properties of 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55841442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).