1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone

C21H31N3OS — CID 3264280

IUPAC1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone
SMILESCC1CC(C)(C)NC(=S)N1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3OS/c1-16-14-21(2,3)22-20(26)24(16)15-19(25)23-11-9-18(10-12-23)13-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,22,26)
InChIKeyXCSSWTBPIOXQSW-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.21
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone

1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone (PubChem CID 3264280) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone
PubChem CID3264280
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone
SMILESCC1CC(C)(C)NC(=S)N1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3OS/c1-16-14-21(2,3)22-20(26)24(16)15-19(25)23-11-9-18(10-12-23)13-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,22,26)
InChIKeyXCSSWTBPIOXQSW-UHFFFAOYSA-N
XLogP3.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 136544103
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
(6S)-5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41090324
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
CID 5182758
(5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178688
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
8-[2-(4-benzylpiperidin-1-yl)acetyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46978311
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone (CID 3264280) is 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone is CC1CC(C)(C)NC(=S)N1CC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone?
The InChIKey is XCSSWTBPIOXQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-16-14-21(2,3)22-20(26)24(16)15-19(25)23-11-9-18(10-12-23)13-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,22,26).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone has a molecular weight of 373.57 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone is sourced from PubChem (CID 3264280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).