N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide

C18H30N4O3S — CID 66784613

IUPACN-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
SMILESCCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)C(=O)NN=C1SCCN1C
InChIInChI=1S/C18H30N4O3S/c1-4-12(2)14(19-16(24)13-8-6-5-7-9-13)15(23)17(25)20-21-18-22(3)10-11-26-18/h12-14H,4-11H2,1-3H3,(H,19,24)(H,20,25)/t12?,14-/m0/s1
InChIKeyZMMQQQBPBRXEQN-PYMCNQPYSA-N
MW382.53 g/mol
LogP1.73
Rot. Bonds7

About N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide

N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide (PubChem CID 66784613) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
PubChem CID66784613
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC NameN-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
SMILESCCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)C(=O)NN=C1SCCN1C
InChIInChI=1S/C18H30N4O3S/c1-4-12(2)14(19-16(24)13-8-6-5-7-9-13)15(23)17(25)20-21-18-22(3)10-11-26-18/h12-14H,4-11H2,1-3H3,(H,19,24)(H,20,25)/t12?,14-/m0/s1
InChIKeyZMMQQQBPBRXEQN-PYMCNQPYSA-N
XLogP1.73
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.73
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-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide
CID 87150028
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-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784380
N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
CID 87150224
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-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide (CID 66784613) is N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide is CCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)C(=O)NN=C1SCCN1C.
What is the InChIKey of N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
The InChIKey is ZMMQQQBPBRXEQN-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-4-12(2)14(19-16(24)13-8-6-5-7-9-13)15(23)17(25)20-21-18-22(3)10-11-26-18/h12-14H,4-11H2,1-3H3,(H,19,24)(H,20,25)/t12?,14-/m0/s1.
What are the key properties of N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide has a molecular weight of 382.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 66784613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).