[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone

C20H27FN2OS2 — CID 170294021

IUPAC[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2C2SCCC2c2ccccc2F)C1
InChIInChI=1S/C20H27FN2OS2/c1-25-22-13-5-4-9-23(12-13)20(24)17-11-16(17)19-15(8-10-26-19)14-6-2-3-7-18(14)21/h2-3,6-7,13,15-17,19,22H,4-5,8-12H2,1H3
InChIKeyIANBNAKHPZKRJY-UHFFFAOYSA-N
MW394.58 g/mol
LogP3.91
Rot. Bonds5

About [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone

[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (PubChem CID 170294021) has the molecular formula C20H27FN2OS2 and a molecular weight of 394.58 g/mol. Its IUPAC name is [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
PubChem CID170294021
Molecular FormulaC20H27FN2OS2
Molecular Weight394.58 g/mol
Exact Mass394.15
IUPAC Name[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
SMILESCSNC1CCCN(C(=O)C2CC2C2SCCC2c2ccccc2F)C1
InChIInChI=1S/C20H27FN2OS2/c1-25-22-13-5-4-9-23(12-13)20(24)17-11-16(17)19-15(8-10-26-19)14-6-2-3-7-18(14)21/h2-3,6-7,13,15-17,19,22H,4-5,8-12H2,1H3
InChIKeyIANBNAKHPZKRJY-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240140
[2-(2-fluoro-6-phenylphenyl)cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169239911
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170293763
[2-[3-(difluoromethyl)-2-phenylphenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240184
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 95736983
[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95778914
[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[(1R,2R)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 129448843
[(1S,2R)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 129426974
[(1R,2R)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 129426975
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
(2-cyclopropylcyclopropyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493995

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The IUPAC name of [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone (CID 170294021) is [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone is CSNC1CCCN(C(=O)C2CC2C2SCCC2c2ccccc2F)C1.
What is the InChIKey of [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
The InChIKey is IANBNAKHPZKRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2OS2/c1-25-22-13-5-4-9-23(12-13)20(24)17-11-16(17)19-15(8-10-26-19)14-6-2-3-7-18(14)21/h2-3,6-7,13,15-17,19,22H,4-5,8-12H2,1H3.
What are the key properties of [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone?
[2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone has a molecular weight of 394.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-fluorophenyl)thiolan-2-yl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 170294021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).