2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone

C17H21N3OS — CID 864219

IUPAC2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C17H21N3OS/c1-19-15(14-8-4-2-5-9-14)12-18-17(19)22-13-16(21)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3
InChIKeyCIIRWQCSSFLTFH-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.19
Rot. Bonds4

About 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone

2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 864219) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID864219
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C17H21N3OS/c1-19-15(14-8-4-2-5-9-14)12-18-17(19)22-13-16(21)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3
InChIKeyCIIRWQCSSFLTFH-UHFFFAOYSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone (CID 864219) is 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone is Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is CIIRWQCSSFLTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19-15(14-8-4-2-5-9-14)12-18-17(19)22-13-16(21)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3.
What are the key properties of 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 864219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).