N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide

C22H32FN3O2S — CID 46071987

IUPACN-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CC(C(=O)N2CCSCC2)CCC1c1ccc(F)c(C)c1
InChIInChI=1S/C22H32FN3O2S/c1-3-4-9-24-22(28)26-15-18(21(27)25-10-12-29-13-11-25)6-8-20(26)17-5-7-19(23)16(2)14-17/h5,7,14,18,20H,3-4,6,8-13,15H2,1-2H3,(H,24,28)
InChIKeyHJFWVEFHRWUTFH-UHFFFAOYSA-N
MW421.58 g/mol
LogP3.97
Rot. Bonds5

About N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide

N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide (PubChem CID 46071987) has the molecular formula C22H32FN3O2S and a molecular weight of 421.58 g/mol. Its IUPAC name is N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
PubChem CID46071987
Molecular FormulaC22H32FN3O2S
Molecular Weight421.58 g/mol
Exact Mass421.22
IUPAC NameN-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CC(C(=O)N2CCSCC2)CCC1c1ccc(F)c(C)c1
InChIInChI=1S/C22H32FN3O2S/c1-3-4-9-24-22(28)26-15-18(21(27)25-10-12-29-13-11-25)6-8-20(26)17-5-7-19(23)16(2)14-17/h5,7,14,18,20H,3-4,6,8-13,15H2,1-2H3,(H,24,28)
InChIKeyHJFWVEFHRWUTFH-UHFFFAOYSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The IUPAC name of N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide (CID 46071987) is N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide.
What is the SMILES notation for N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The canonical SMILES for N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide is CCCCNC(=O)N1CC(C(=O)N2CCSCC2)CCC1c1ccc(F)c(C)c1.
What is the InChIKey of N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The InChIKey is HJFWVEFHRWUTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O2S/c1-3-4-9-24-22(28)26-15-18(21(27)25-10-12-29-13-11-25)6-8-20(26)17-5-7-19(23)16(2)14-17/h5,7,14,18,20H,3-4,6,8-13,15H2,1-2H3,(H,24,28).
What are the key properties of N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide has a molecular weight of 421.58 g/mol, XLogP of 3.97, 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-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide is sourced from PubChem (CID 46071987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).