N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide

C21H30FN3O2S — CID 46072059

IUPACN-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CC(C(=O)N2CCSCC2)CCC1c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2S/c1-2-3-10-23-21(27)25-15-17(20(26)24-11-13-28-14-12-24)6-9-19(25)16-4-7-18(22)8-5-16/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3,(H,23,27)
InChIKeySRLAAINAYWCNQG-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.66
Rot. Bonds5

About N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide

N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide (PubChem CID 46072059) has the molecular formula C21H30FN3O2S and a molecular weight of 407.56 g/mol. Its IUPAC name is N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
PubChem CID46072059
Molecular FormulaC21H30FN3O2S
Molecular Weight407.56 g/mol
Exact Mass407.20
IUPAC NameN-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CC(C(=O)N2CCSCC2)CCC1c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2S/c1-2-3-10-23-21(27)25-15-17(20(26)24-11-13-28-14-12-24)6-9-19(25)16-4-7-18(22)8-5-16/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3,(H,23,27)
InChIKeySRLAAINAYWCNQG-UHFFFAOYSA-N
XLogP3.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The IUPAC name of N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide (CID 46072059) is N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide.
What is the SMILES notation for N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The canonical SMILES for N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide is CCCCNC(=O)N1CC(C(=O)N2CCSCC2)CCC1c1ccc(F)cc1.
What is the InChIKey of N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The InChIKey is SRLAAINAYWCNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2S/c1-2-3-10-23-21(27)25-15-17(20(26)24-11-13-28-14-12-24)6-9-19(25)16-4-7-18(22)8-5-16/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3,(H,23,27).
What are the key properties of N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide is sourced from PubChem (CID 46072059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).