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'}

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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).