[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

C22H30N4O2S2 — CID 3747807

IUPAC[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)CSC(=S)N(C)C)CC2)n1
InChIInChI=1S/C22H30N4O2S2/c1-16-7-8-18(21(28)26-11-5-4-6-12-26)20(23-16)17-9-13-25(14-10-17)19(27)15-30-22(29)24(2)3/h4-5,7-8,17H,6,9-15H2,1-3H3
InChIKeyAPCXAKGCOGFZHG-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.08
Rot. Bonds4

About [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 3747807) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID3747807
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)CSC(=S)N(C)C)CC2)n1
InChIInChI=1S/C22H30N4O2S2/c1-16-7-8-18(21(28)26-11-5-4-6-12-26)20(23-16)17-9-13-25(14-10-17)19(27)15-30-22(29)24(2)3/h4-5,7-8,17H,6,9-15H2,1-3H3
InChIKeyAPCXAKGCOGFZHG-UHFFFAOYSA-N
XLogP3.08
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 3747807) is [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)CSC(=S)N(C)C)CC2)n1.
What is the InChIKey of [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is APCXAKGCOGFZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-16-7-8-18(21(28)26-11-5-4-6-12-26)20(23-16)17-9-13-25(14-10-17)19(27)15-30-22(29)24(2)3/h4-5,7-8,17H,6,9-15H2,1-3H3.
What are the key properties of [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 446.64 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3747807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).