5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one

C25H37N3O2S — CID 143468474

IUPAC5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one
SMILESCC1CCC(C(C)/N=C2\NC(=O)C(C)(C3CCN(C(=O)C4C=CC=CC4C)CC3)S2)C1
InChIInChI=1S/C25H37N3O2S/c1-16-9-10-19(15-16)18(3)26-24-27-23(30)25(4,31-24)20-11-13-28(14-12-20)22(29)21-8-6-5-7-17(21)2/h5-8,16-21H,9-15H2,1-4H3,(H,26,27,30)
InChIKeyNDEZSKHPTMDANG-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.41
Rot. Bonds4

About 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one

5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one (PubChem CID 143468474) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one
PubChem CID143468474
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one
SMILESCC1CCC(C(C)/N=C2\NC(=O)C(C)(C3CCN(C(=O)C4C=CC=CC4C)CC3)S2)C1
InChIInChI=1S/C25H37N3O2S/c1-16-9-10-19(15-16)18(3)26-24-27-23(30)25(4,31-24)20-11-13-28(14-12-20)22(29)21-8-6-5-7-17(21)2/h5-8,16-21H,9-15H2,1-4H3,(H,26,27,30)
InChIKeyNDEZSKHPTMDANG-UHFFFAOYSA-N
XLogP4.41
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one
CID 135989671
5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135611108
(4S,6S)-4-methyl-6-[4-(2-methylpropyl)piperazine-1-carbonyl]piperidin-2-one
CID 128508818
4-[4-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 81478905
(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042850
5-methyl-5-(3-methylcyclopentyl)imidazolidine-2,4-dione
CID 90358544
3-(4-propan-2-ylpiperidine-1-carbonyl)cyclobutan-1-one
CID 118086789
(4R)-4-[4-(1-aminoethyl)piperidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 119520526
1-(2-amino-5-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
CID 65456250
[2-(4-fluorophenyl)cyclopropyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429835
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135611046
propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 70657728

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one?
The IUPAC name of 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one (CID 143468474) is 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one is CC1CCC(C(C)/N=C2\NC(=O)C(C)(C3CCN(C(=O)C4C=CC=CC4C)CC3)S2)C1.
What is the InChIKey of 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one?
The InChIKey is NDEZSKHPTMDANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-16-9-10-19(15-16)18(3)26-24-27-23(30)25(4,31-24)20-11-13-28(14-12-20)22(29)21-8-6-5-7-17(21)2/h5-8,16-21H,9-15H2,1-4H3,(H,26,27,30).
What are the key properties of 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one?
5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one has a molecular weight of 443.66 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[1-(6-methylcyclohexa-2,4-diene-1-carbonyl)piperidin-4-yl]-2-[1-(3-methylcyclopentyl)ethylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 143468474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).