[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone

C19H21FN2OS — CID 4159328

IUPAC[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCCC2)ccc1SCc1cccc(F)c1
InChIInChI=1S/C19H21FN2OS/c20-16-6-4-5-14(11-16)13-24-18-8-7-15(12-17(18)21)19(23)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13,21H2
InChIKeySVNMTMZNSGGONP-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.33
Rot. Bonds4

About [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone

[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 4159328) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone
PubChem CID4159328
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCCC2)ccc1SCc1cccc(F)c1
InChIInChI=1S/C19H21FN2OS/c20-16-6-4-5-14(11-16)13-24-18-8-7-15(12-17(18)21)19(23)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13,21H2
InChIKeySVNMTMZNSGGONP-UHFFFAOYSA-N
XLogP4.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 15999726
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 24790458
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone (CID 4159328) is [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone is Nc1cc(C(=O)N2CCCCC2)ccc1SCc1cccc(F)c1.
What is the InChIKey of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is SVNMTMZNSGGONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c20-16-6-4-5-14(11-16)13-24-18-8-7-15(12-17(18)21)19(23)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13,21H2.
What are the key properties of [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone?
[3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 344.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(3-fluorophenyl)methylsulfanyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 4159328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).