5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

C23H29N5O3S — CID 5017947

IUPAC5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)CC3NC(=S)N(C)C3=O)CC2)n1
InChIInChI=1S/C23H29N5O3S/c1-15-6-7-17(21(30)28-10-4-3-5-11-28)20(24-15)16-8-12-27(13-9-16)19(29)14-18-22(31)26(2)23(32)25-18/h3-4,6-7,16,18H,5,8-14H2,1-2H3,(H,25,32)
InChIKeyYUHATNNSOAIIRN-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.60
Rot. Bonds4

About 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5017947) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5017947
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)CC3NC(=S)N(C)C3=O)CC2)n1
InChIInChI=1S/C23H29N5O3S/c1-15-6-7-17(21(30)28-10-4-3-5-11-28)20(24-15)16-8-12-27(13-9-16)19(29)14-18-22(31)26(2)23(32)25-18/h3-4,6-7,16,18H,5,8-14H2,1-2H3,(H,25,32)
InChIKeyYUHATNNSOAIIRN-UHFFFAOYSA-N
XLogP1.60
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-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 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 5017947) is 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is Cc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)CC3NC(=S)N(C)C3=O)CC2)n1.
What is the InChIKey of 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YUHATNNSOAIIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15-6-7-17(21(30)28-10-4-3-5-11-28)20(24-15)16-8-12-27(13-9-16)19(29)14-18-22(31)26(2)23(32)25-18/h3-4,6-7,16,18H,5,8-14H2,1-2H3,(H,25,32).
What are the key properties of 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 455.58 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5017947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).