1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide

C18H30N4OS — CID 11416824

IUPAC1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide
SMILESCCCCCCSc1nc(C)cc(CN2CCCC(C(N)=O)C2)n1
InChIInChI=1S/C18H30N4OS/c1-3-4-5-6-10-24-18-20-14(2)11-16(21-18)13-22-9-7-8-15(12-22)17(19)23/h11,15H,3-10,12-13H2,1-2H3,(H2,19,23)
InChIKeyGIMGYTRXBOMROO-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.15
Rot. Bonds9

About 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide

1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide (PubChem CID 11416824) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide
PubChem CID11416824
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide
SMILESCCCCCCSc1nc(C)cc(CN2CCCC(C(N)=O)C2)n1
InChIInChI=1S/C18H30N4OS/c1-3-4-5-6-10-24-18-20-14(2)11-16(21-18)13-22-9-7-8-15(12-22)17(19)23/h11,15H,3-10,12-13H2,1-2H3,(H2,19,23)
InChIKeyGIMGYTRXBOMROO-UHFFFAOYSA-N
XLogP3.15
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-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 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide (CID 11416824) is 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide is CCCCCCSc1nc(C)cc(CN2CCCC(C(N)=O)C2)n1.
What is the InChIKey of 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide?
The InChIKey is GIMGYTRXBOMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-3-4-5-6-10-24-18-20-14(2)11-16(21-18)13-22-9-7-8-15(12-22)17(19)23/h11,15H,3-10,12-13H2,1-2H3,(H2,19,23).
What are the key properties of 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide?
1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 11416824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).