1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one

C18H21N3OS — CID 54096605

IUPAC1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one
SMILESCC(=S)C(C(=O)N1CCC(c2cnc[nH]2)CC1)c1ccccc1
InChIInChI=1S/C18H21N3OS/c1-13(23)17(15-5-3-2-4-6-15)18(22)21-9-7-14(8-10-21)16-11-19-12-20-16/h2-6,11-12,14,17H,7-10H2,1H3,(H,19,20)
InChIKeyMXNUZUIDEYXEMQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one

1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one (PubChem CID 54096605) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one
PubChem CID54096605
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one
SMILESCC(=S)C(C(=O)N1CCC(c2cnc[nH]2)CC1)c1ccccc1
InChIInChI=1S/C18H21N3OS/c1-13(23)17(15-5-3-2-4-6-15)18(22)21-9-7-14(8-10-21)16-11-19-12-20-16/h2-6,11-12,14,17H,7-10H2,1H3,(H,19,20)
InChIKeyMXNUZUIDEYXEMQ-UHFFFAOYSA-N
XLogP3.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one 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-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one (CID 54096605) is 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one is CC(=S)C(C(=O)N1CCC(c2cnc[nH]2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one?
The InChIKey is MXNUZUIDEYXEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13(23)17(15-5-3-2-4-6-15)18(22)21-9-7-14(8-10-21)16-11-19-12-20-16/h2-6,11-12,14,17H,7-10H2,1H3,(H,19,20).
What are the key properties of 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one?
1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one has a molecular weight of 327.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-phenyl-3-sulfanylidenebutan-1-one is sourced from PubChem (CID 54096605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).