N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide

C21H31FN4O2S — CID 93178875

IUPACN-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESCCNC(=S)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)N(CC)CC)CC1
InChIInChI=1S/C21H31FN4O2S/c1-4-23-21(29)26-13-11-15(12-14-26)18(20(28)25(5-2)6-3)24-19(27)16-7-9-17(22)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,23,29)(H,24,27)/t18-/m0/s1
InChIKeyZINKFHPXLJQLLQ-SFHVURJKSA-N
MW422.57 g/mol
LogP2.40
Rot. Bonds7

About N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide

N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 93178875) has the molecular formula C21H31FN4O2S and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
PubChem CID93178875
Molecular FormulaC21H31FN4O2S
Molecular Weight422.57 g/mol
Exact Mass422.22
IUPAC NameN-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESCCNC(=S)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)N(CC)CC)CC1
InChIInChI=1S/C21H31FN4O2S/c1-4-23-21(29)26-13-11-15(12-14-26)18(20(28)25(5-2)6-3)24-19(27)16-7-9-17(22)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,23,29)(H,24,27)/t18-/m0/s1
InChIKeyZINKFHPXLJQLLQ-SFHVURJKSA-N
XLogP2.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-(diethylamino)-2-oxoethyl]-4-fluorobenzamide
CID 93178764
N-[(1S)-2-(diethylamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93178757
N-[(1S)-2-(diethylamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199629
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-4-fluorobenzamide
CID 46014668
N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46020741
N-[(1R)-2-(diethylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-4-fluorobenzamide
CID 97496241
N-[(1R)-2-(diethylamino)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93178801
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93200487
N-[(1S)-1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-4-fluorobenzamide
CID 93178892
N-[2-(diethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46014688
N-[(1R)-2-(diethylamino)-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-4-methoxybenzamide
CID 93197391
N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-4-fluorobenzamide
CID 93178716

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide (CID 93178875) is N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide is CCNC(=S)N1CCC([C@H](NC(=O)c2ccc(F)cc2)C(=O)N(CC)CC)CC1.
What is the InChIKey of N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is ZINKFHPXLJQLLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31FN4O2S/c1-4-23-21(29)26-13-11-15(12-14-26)18(20(28)25(5-2)6-3)24-19(27)16-7-9-17(22)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,23,29)(H,24,27)/t18-/m0/s1.
What are the key properties of N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide?
N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 422.57 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 93178875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).