N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide

C21H36N4O3S — CID 87150028

IUPACN-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide
SMILESCCCC(CCC)C(NC(=O)C1CCCCC1)C(=O)C(=O)N/N=C1\SCCN1C
InChIInChI=1S/C21H36N4O3S/c1-4-9-15(10-5-2)17(22-19(27)16-11-7-6-8-12-16)18(26)20(28)23-24-21-25(3)13-14-29-21/h15-17H,4-14H2,1-3H3,(H,22,27)(H,23,28)/b24-21-
InChIKeyBINTWYVLFKAVAY-FLFQWRMESA-N
MW424.61 g/mol
LogP2.90
Rot. Bonds10

About N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide

N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide (PubChem CID 87150028) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide
PubChem CID87150028
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC NameN-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide
SMILESCCCC(CCC)C(NC(=O)C1CCCCC1)C(=O)C(=O)N/N=C1\SCCN1C
InChIInChI=1S/C21H36N4O3S/c1-4-9-15(10-5-2)17(22-19(27)16-11-7-6-8-12-16)18(26)20(28)23-24-21-25(3)13-14-29-21/h15-17H,4-14H2,1-3H3,(H,22,27)(H,23,28)/b24-21-
InChIKeyBINTWYVLFKAVAY-FLFQWRMESA-N
XLogP2.90
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.90
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-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
CID 66784613
N-[1-cyclopropyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 87150022
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-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
CID 87150224
N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784380
N-[2-[[(Z)-(3-methyl-1,3-thiazolidin-2-ylidene)amino]carbamoyl]prop-2-enyl]cyclohexanecarboxamide
CID 142822936
N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 87150034
(E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride
CID 87150538
(3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride
CID 66784109
N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
CID 66785912

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide (CID 87150028) is N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide is CCCC(CCC)C(NC(=O)C1CCCCC1)C(=O)C(=O)N/N=C1\SCCN1C.
What is the InChIKey of N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide?
The InChIKey is BINTWYVLFKAVAY-FLFQWRMESA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-4-9-15(10-5-2)17(22-19(27)16-11-7-6-8-12-16)18(26)20(28)23-24-21-25(3)13-14-29-21/h15-17H,4-14H2,1-3H3,(H,22,27)(H,23,28)/b24-21-.
What are the key properties of N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide?
N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide has a molecular weight of 424.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 87150028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).