N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide

C14H17F2N3OS — CID 63627169

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
SMILESNC(=S)CN1CCC(NC(=O)c2cccc(F)c2F)CC1
InChIInChI=1S/C14H17F2N3OS/c15-11-3-1-2-10(13(11)16)14(20)18-9-4-6-19(7-5-9)8-12(17)21/h1-3,9H,4-8H2,(H2,17,21)(H,18,20)
InChIKeyHFNGUMVVIDRCEL-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.45
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide (PubChem CID 63627169) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
PubChem CID63627169
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
SMILESNC(=S)CN1CCC(NC(=O)c2cccc(F)c2F)CC1
InChIInChI=1S/C14H17F2N3OS/c15-11-3-1-2-10(13(11)16)14(20)18-9-4-6-19(7-5-9)8-12(17)21/h1-3,9H,4-8H2,(H2,17,21)(H,18,20)
InChIKeyHFNGUMVVIDRCEL-UHFFFAOYSA-N
XLogP1.45
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-fluoro-3-methylbenzamide
CID 80710716
N-[1-(cyanomethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63625025
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-fluoro-2-hydroxybenzamide
CID 115298747
N-cyclopropyl-2,3-difluorobenzamide
CID 62648987
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 63626996
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
CID 63626811
N-(1-tert-butylpiperidin-4-yl)-2,3-difluorobenzamide
CID 62649219
2,3-difluoro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 62660672
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 63626827
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide
CID 63627498
2-fluoro-N-[1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 60508520

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide (CID 63627169) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide is NC(=S)CN1CCC(NC(=O)c2cccc(F)c2F)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide?
The InChIKey is HFNGUMVVIDRCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c15-11-3-1-2-10(13(11)16)14(20)18-9-4-6-19(7-5-9)8-12(17)21/h1-3,9H,4-8H2,(H2,17,21)(H,18,20).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide has a molecular weight of 313.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide is sourced from PubChem (CID 63627169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).