N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide

C17H21FN4O3S — CID 128632274

IUPACN-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1F
InChIInChI=1S/C17H21FN4O3S/c18-16-9-13(4-5-14(16)10-19)11-20-17(23)21-6-1-3-15(12-21)22-7-2-8-26(22,24)25/h4-5,9,15H,1-3,6-8,11-12H2,(H,20,23)
InChIKeyQRBUPBLDWICMTJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.41
Rot. Bonds3

About N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide

N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide (PubChem CID 128632274) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide
PubChem CID128632274
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC NameN-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1F
InChIInChI=1S/C17H21FN4O3S/c18-16-9-13(4-5-14(16)10-19)11-20-17(23)21-6-1-3-15(12-21)22-7-2-8-26(22,24)25/h4-5,9,15H,1-3,6-8,11-12H2,(H,20,23)
InChIKeyQRBUPBLDWICMTJ-UHFFFAOYSA-N
XLogP1.41
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide (CID 128632274) is N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide is N#Cc1ccc(CNC(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1F.
What is the InChIKey of N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide?
The InChIKey is QRBUPBLDWICMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c18-16-9-13(4-5-14(16)10-19)11-20-17(23)21-6-1-3-15(12-21)22-7-2-8-26(22,24)25/h4-5,9,15H,1-3,6-8,11-12H2,(H,20,23).
What are the key properties of N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide?
N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-3-fluorophenyl)methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 128632274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).