4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

C21H31FN4OS — CID 9240761

IUPAC4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=S)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H31FN4OS/c1-16-11-17(2)14-26(13-16)20(27)15-24-7-9-25(10-8-24)21(28)23-12-18-3-5-19(22)6-4-18/h3-6,16-17H,7-15H2,1-2H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyWURAMKNIJFXUKR-IAGOWNOFSA-N
MW406.57 g/mol
LogP2.32
Rot. Bonds4

About 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 9240761) has the molecular formula C21H31FN4OS and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID9240761
Molecular FormulaC21H31FN4OS
Molecular Weight406.57 g/mol
Exact Mass406.22
IUPAC Name4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=S)NCc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H31FN4OS/c1-16-11-17(2)14-26(13-16)20(27)15-24-7-9-25(10-8-24)21(28)23-12-18-3-5-19(22)6-4-18/h3-6,16-17H,7-15H2,1-2H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyWURAMKNIJFXUKR-IAGOWNOFSA-N
XLogP2.32
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30636513
N-benzyl-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30636504
N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
CID 9240326
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523035
N-cyclopropyl-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide
CID 24595097
N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide
CID 8565034
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide
CID 44756385
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55838933
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924446
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 9240761) is 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=S)NCc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is WURAMKNIJFXUKR-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H31FN4OS/c1-16-11-17(2)14-26(13-16)20(27)15-24-7-9-25(10-8-24)21(28)23-12-18-3-5-19(22)6-4-18/h3-6,16-17H,7-15H2,1-2H3,(H,23,28)/t16-,17-/m1/s1.
What are the key properties of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 406.57 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 9240761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).