[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate

C20H29N3OS2 — CID 9032922

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C20H29N3OS2/c1-16-9-13-23(14-10-16)20(25)26-15-19(24)21-17-5-7-18(8-6-17)22-11-3-2-4-12-22/h5-8,16H,2-4,9-15H2,1H3,(H,21,24)
InChIKeyCOQRMRXVMNHKIW-UHFFFAOYSA-N
MW391.61 g/mol
LogP4.37
Rot. Bonds4

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 9032922) has the molecular formula C20H29N3OS2 and a molecular weight of 391.61 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID9032922
Molecular FormulaC20H29N3OS2
Molecular Weight391.61 g/mol
Exact Mass391.18
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C20H29N3OS2/c1-16-9-13-23(14-10-16)20(25)26-15-19(24)21-17-5-7-18(8-6-17)22-11-3-2-4-12-22/h5-8,16H,2-4,9-15H2,1H3,(H,21,24)
InChIKeyCOQRMRXVMNHKIW-UHFFFAOYSA-N
XLogP4.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperidin-1-yl)-3-oxo-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 108942827
2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875
N-[4-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-1-carboxamide
CID 108987931
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878
2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9298190
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(3-methylpyrrolidin-1-yl)-4-oxobutanamide
CID 86897059
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)acetamide
CID 60672154
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate (CID 9032922) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate is CC1CCN(C(=S)SCC(=O)Nc2ccc(N3CCCCC3)cc2)CC1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is COQRMRXVMNHKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS2/c1-16-9-13-23(14-10-16)20(25)26-15-19(24)21-17-5-7-18(8-6-17)22-11-3-2-4-12-22/h5-8,16H,2-4,9-15H2,1H3,(H,21,24).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 391.61 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 9032922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).