1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C24H29N5O2S — CID 3734214

IUPAC1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCC(c3nc(C)ccc3C(=O)N3CC=CCC3)CC2)n1
InChIInChI=1S/C24H29N5O2S/c1-17-6-7-20(23(31)29-12-4-3-5-13-29)22(26-17)19-9-14-28(15-10-19)21(30)16-32-24-25-11-8-18(2)27-24/h3-4,6-8,11,19H,5,9-10,12-16H2,1-2H3
InChIKeyWKQVUKQOAAKJLZ-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.39
Rot. Bonds5

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

1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 3734214) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID3734214
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCC(c3nc(C)ccc3C(=O)N3CC=CCC3)CC2)n1
InChIInChI=1S/C24H29N5O2S/c1-17-6-7-20(23(31)29-12-4-3-5-13-29)22(26-17)19-9-14-28(15-10-19)21(30)16-32-24-25-11-8-18(2)27-24/h3-4,6-8,11,19H,5,9-10,12-16H2,1-2H3
InChIKeyWKQVUKQOAAKJLZ-UHFFFAOYSA-N
XLogP3.39
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone 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

[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3747807
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
3,6-dihydro-2H-pyridin-1-yl-[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 3824539
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 3709105
3,6-dihydro-2H-pyridin-1-yl-[2-[1-[(2-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 74226160
3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone
CID 3822950
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91842444
[(3S,4S)-3-cyclopentyl-4-hydroxypiperidin-1-yl]-(2-cyclopropyl-6-methyl-3-pyridinyl)methanone
CID 164629456
(4-methylphenyl)-[4-[6-methyl-3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 46044756
1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-(2-phenylethenylsulfanyl)ethanone
CID 4626580
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137334757
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 7476926

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 3734214) is 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CCC(c3nc(C)ccc3C(=O)N3CC=CCC3)CC2)n1.
What is the InChIKey of 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is WKQVUKQOAAKJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-17-6-7-20(23(31)29-12-4-3-5-13-29)22(26-17)19-9-14-28(15-10-19)21(30)16-32-24-25-11-8-18(2)27-24/h3-4,6-8,11,19H,5,9-10,12-16H2,1-2H3.
What are the key properties of 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 451.60 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 3734214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).