N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide

C22H36N4O3S — CID 87150073

IUPACN-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
SMILESCN1/C(=N/NC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCCCC2)SCC1(C)C
InChIInChI=1S/C22H36N4O3S/c1-22(2)14-30-21(26(22)3)25-24-20(29)18(27)17(15-10-6-4-7-11-15)23-19(28)16-12-8-5-9-13-16/h15-17H,4-14H2,1-3H3,(H,23,28)(H,24,29)/b25-21-
InChIKeyGCBVQOWUHJTVJT-DAFNUICNSA-N
MW436.62 g/mol
LogP3.05
Rot. Bonds6

About N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide

N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide (PubChem CID 87150073) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
PubChem CID87150073
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC NameN-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
SMILESCN1/C(=N/NC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCCCC2)SCC1(C)C
InChIInChI=1S/C22H36N4O3S/c1-22(2)14-30-21(26(22)3)25-24-20(29)18(27)17(15-10-6-4-7-11-15)23-19(28)16-12-8-5-9-13-16/h15-17H,4-14H2,1-3H3,(H,23,28)(H,24,29)/b25-21-
InChIKeyGCBVQOWUHJTVJT-DAFNUICNSA-N
XLogP3.05
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride
CID 66785349
N-[5,5-dimethyl-1,2-dioxo-1-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]hexan-3-yl]cyclohexanecarboxamide;hydrochloride
CID 87150159
N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane
CID 172945656
N-[1-cyclopentyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66785538
N-[(1S)-1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150452
N-[1-cyclopropyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 87150022
N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784380
N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,5,5-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
CID 66783744
N-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide
CID 66785513
N-[(1S)-3-[(2Z)-2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
CID 11582982
N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66785046
N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
CID 66785217

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide (CID 87150073) is N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide is CN1/C(=N/NC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCCCC2)SCC1(C)C.
What is the InChIKey of N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide?
The InChIKey is GCBVQOWUHJTVJT-DAFNUICNSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-22(2)14-30-21(26(22)3)25-24-20(29)18(27)17(15-10-6-4-7-11-15)23-19(28)16-12-8-5-9-13-16/h15-17H,4-14H2,1-3H3,(H,23,28)(H,24,29)/b25-21-.
What are the key properties of N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide?
N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide has a molecular weight of 436.62 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 87150073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).