N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane

C23H40N4O3S — CID 172945656

IUPACN-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane
SMILESCC.CN1CCS/C1=N\NC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCCCC1
InChIInChI=1S/C21H34N4O3S.C2H6/c1-25-13-14-29-21(25)24-23-20(28)18(26)17(15-9-7-4-8-10-15)22-19(27)16-11-5-2-3-6-12-16;1-2/h15-17H,2-14H2,1H3,(H,22,27)(H,23,28);1-2H3/b24-21-;
InChIKeyDARZARRBYXTAIK-KKPJOBIBSA-N
MW452.67 g/mol
LogP3.68
Rot. Bonds6

About N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane

N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane (PubChem CID 172945656) has the molecular formula C23H40N4O3S and a molecular weight of 452.67 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane
PubChem CID172945656
Molecular FormulaC23H40N4O3S
Molecular Weight452.67 g/mol
Exact Mass452.28
IUPAC NameN-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane
SMILESCC.CN1CCS/C1=N\NC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCCCC1
InChIInChI=1S/C21H34N4O3S.C2H6/c1-25-13-14-29-21(25)24-23-20(28)18(26)17(15-9-7-4-8-10-15)22-19(27)16-11-5-2-3-6-12-16;1-2/h15-17H,2-14H2,1H3,(H,22,27)(H,23,28);1-2H3/b24-21-;
InChIKeyDARZARRBYXTAIK-KKPJOBIBSA-N
XLogP3.68
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 53.68
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-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
(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
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
N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
CID 66785912
N-[3-[2-(3-tert-butyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 66785218
N-[1-cyclohexyl-2,3-dioxo-3-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cyclohexanecarboxamide
CID 87150073
N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
CID 66784613
N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide
CID 87150028
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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane?
The IUPAC name of N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane (CID 172945656) is N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane.
What is the SMILES notation for N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane?
The canonical SMILES for N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane is CC.CN1CCS/C1=N\NC(=O)C(=O)C(NC(=O)C1CCCCCC1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane?
The InChIKey is DARZARRBYXTAIK-KKPJOBIBSA-N. The full InChI is InChI=1S/C21H34N4O3S.C2H6/c1-25-13-14-29-21(25)24-23-20(28)18(26)17(15-9-7-4-8-10-15)22-19(27)16-11-5-2-3-6-12-16;1-2/h15-17H,2-14H2,1H3,(H,22,27)(H,23,28);1-2H3/b24-21-;.
What are the key properties of N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane?
N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane has a molecular weight of 452.67 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane is sourced from PubChem (CID 172945656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).