3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone

C22H24N4O4S — CID 3822950

IUPAC3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)c3csc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C22H24N4O4S/c1-15-5-6-18(22(28)24-9-3-2-4-10-24)20(23-15)16-7-11-25(12-8-16)21(27)17-13-19(26(29)30)31-14-17/h2-3,5-6,13-14,16H,4,7-12H2,1H3
InChIKeyOMJNTFOXJJGHHR-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.78
Rot. Bonds4

About 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone

3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone (PubChem CID 3822950) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone
PubChem CID3822950
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)c3csc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C22H24N4O4S/c1-15-5-6-18(22(28)24-9-3-2-4-10-24)20(23-15)16-7-11-25(12-8-16)21(27)17-13-19(26(29)30)31-14-17/h2-3,5-6,13-14,16H,4,7-12H2,1H3
InChIKeyOMJNTFOXJJGHHR-UHFFFAOYSA-N
XLogP3.78
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42852080
[2-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3747807
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
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
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
(4-methylphenyl)-[4-[6-methyl-3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 46044756
(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 4999895
(4-chlorophenyl)-[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852078
1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 3803159
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
1-[4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42868116

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone?
The IUPAC name of 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone (CID 3822950) is 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone is Cc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)c3csc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone?
The InChIKey is OMJNTFOXJJGHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-5-6-18(22(28)24-9-3-2-4-10-24)20(23-15)16-7-11-25(12-8-16)21(27)17-13-19(26(29)30)31-14-17/h2-3,5-6,13-14,16H,4,7-12H2,1H3.
What are the key properties of 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone?
3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone has a molecular weight of 440.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 3822950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).