N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide

C18H26N2O2S — CID 166767465

IUPACN-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide
SMILESCCC(CNC=O)C(=O)N1CCC(c2ccc(SC)cc2)CC1
InChIInChI=1S/C18H26N2O2S/c1-3-14(12-19-13-21)18(22)20-10-8-16(9-11-20)15-4-6-17(23-2)7-5-15/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,19,21)
InChIKeyPUVCCIYPTXPHHR-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.89
Rot. Bonds7

About N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide

N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide (PubChem CID 166767465) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide.

Molecular Properties

Compound NameN-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide
PubChem CID166767465
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide
SMILESCCC(CNC=O)C(=O)N1CCC(c2ccc(SC)cc2)CC1
InChIInChI=1S/C18H26N2O2S/c1-3-14(12-19-13-21)18(22)20-10-8-16(9-11-20)15-4-6-17(23-2)7-5-15/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,19,21)
InChIKeyPUVCCIYPTXPHHR-UHFFFAOYSA-N
XLogP2.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide 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-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide?
The IUPAC name of N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide (CID 166767465) is N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide.
What is the SMILES notation for N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide?
The canonical SMILES for N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide is CCC(CNC=O)C(=O)N1CCC(c2ccc(SC)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide?
The InChIKey is PUVCCIYPTXPHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-3-14(12-19-13-21)18(22)20-10-8-16(9-11-20)15-4-6-17(23-2)7-5-15/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,19,21).
What are the key properties of N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide?
N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide has a molecular weight of 334.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]butyl]formamide is sourced from PubChem (CID 166767465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).