N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine

C17H25FN2O2S — CID 84598096

IUPACN-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine
SMILESO=S1(=O)CCCC(NC2CCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C17H25FN2O2S/c18-17-6-2-1-4-14(17)12-20-9-7-15(8-10-20)19-16-5-3-11-23(21,22)13-16/h1-2,4,6,15-16,19H,3,5,7-13H2
InChIKeyLFRLZMCVMAHUIH-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.96
Rot. Bonds4

About N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine

N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 84598096) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine
PubChem CID84598096
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC NameN-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine
SMILESO=S1(=O)CCCC(NC2CCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C17H25FN2O2S/c18-17-6-2-1-4-14(17)12-20-9-7-15(8-10-20)19-16-5-3-11-23(21,22)13-16/h1-2,4,6,15-16,19H,3,5,7-13H2
InChIKeyLFRLZMCVMAHUIH-UHFFFAOYSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 95568602
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
N-cycloheptyl-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107381
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
2-[4-[(1,1-dioxothian-3-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 63922912
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
(2R)-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-methylsulfonylpropanamide
CID 94797005
N-(2,6-difluorophenyl)-2-[(1,1-dioxothian-3-yl)amino]acetamide
CID 63922156
4-[(1,1-dioxothian-3-yl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 83202160
2-[(1,1-dioxothian-3-yl)amino]-N-(2-fluorophenyl)acetamide
CID 63924725

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine (CID 84598096) is N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine is O=S1(=O)CCCC(NC2CCN(Cc3ccccc3F)CC2)C1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is LFRLZMCVMAHUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c18-17-6-2-1-4-14(17)12-20-9-7-15(8-10-20)19-16-5-3-11-23(21,22)13-16/h1-2,4,6,15-16,19H,3,5,7-13H2.
What are the key properties of N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine?
N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 340.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-1-[(2-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 84598096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).