1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C20H28FN3O4S — CID 55974982

IUPAC1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)CSCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3O4S/c1-28-12-2-9-22-20(27)15-7-10-24(11-8-15)19(26)14-29-13-18(25)23-17-5-3-16(21)4-6-17/h3-6,15H,2,7-14H2,1H3,(H,22,27)(H,23,25)
InChIKeyQTHBJVTZLGYDIR-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.89
Rot. Bonds10

About 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 55974982) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID55974982
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC Name1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)CSCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3O4S/c1-28-12-2-9-22-20(27)15-7-10-24(11-8-15)19(26)14-29-13-18(25)23-17-5-3-16(21)4-6-17/h3-6,15H,2,7-14H2,1H3,(H,22,27)(H,23,25)
InChIKeyQTHBJVTZLGYDIR-UHFFFAOYSA-N
XLogP1.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55910553
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 20973095
N-(4-fluorophenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39161773
1-[3-(2-methoxyphenyl)propanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55974466
N-(3-methoxypropyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 113003301
1-[2-(4-fluorophenyl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55717756
N-[(4-fluorophenyl)methyl]-1-[2-(3-methoxypropylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 78902359
1-[2-(2-tert-butylphenoxy)acetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 60551898
1-(cyclobutanecarbonyl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 113003322
1-(4-fluorobenzoyl)-N-[4-(3-methoxypropylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17224019
N-(4-fluorophenyl)-2-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 55845235
1-[2-(4-iodophenoxy)acetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55974467

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 55974982) is 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(C(=O)CSCC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is QTHBJVTZLGYDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c1-28-12-2-9-22-20(27)15-7-10-24(11-8-15)19(26)14-29-13-18(25)23-17-5-3-16(21)4-6-17/h3-6,15H,2,7-14H2,1H3,(H,22,27)(H,23,25).
What are the key properties of 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 55974982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).