N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

C23H28FN3O2S — CID 55683326

IUPACN-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28FN3O2S/c1-17(30-16-22(28)25-20-11-9-19(24)10-12-20)23(29)26-21-8-5-13-27(15-21)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3,(H,25,28)(H,26,29)
InChIKeyWMPQKAQQNZOHEK-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.67
Rot. Bonds8

About N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 55683326) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID55683326
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC NameN-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28FN3O2S/c1-17(30-16-22(28)25-20-11-9-19(24)10-12-20)23(29)26-21-8-5-13-27(15-21)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3,(H,25,28)(H,26,29)
InChIKeyWMPQKAQQNZOHEK-UHFFFAOYSA-N
XLogP3.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-piperidin-3-ylpropanamide;hydrochloride
CID 119428204
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 51219865
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119478124
N-(1-benzylpiperidin-3-yl)-2-(propan-2-ylamino)acetamide
CID 64590485
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
3-amino-N-(1-benzylpiperidin-3-yl)butanamide;dihydrochloride
CID 119856024
2-[(1-benzylpiperidin-3-yl)amino]-N-methylpropanamide
CID 61464041
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 56580966
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (CID 55683326) is N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1CCCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is WMPQKAQQNZOHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-17(30-16-22(28)25-20-11-9-19(24)10-12-20)23(29)26-21-8-5-13-27(15-21)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 429.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55683326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).