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

C21H28N4O3S — CID 87150224

IUPACN-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
SMILESCN1CCS/C1=N\NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C21H28N4O3S/c1-25-12-13-29-21(25)24-23-20(28)18(26)17(14-15-8-4-2-5-9-15)22-19(27)16-10-6-3-7-11-16/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,22,27)(H,23,28)/b24-21-/t17-/m0/s1
InChIKeyJJKKGIUUEGXYAS-JOGXUEJDSA-N
MW416.55 g/mol
LogP1.93
Rot. Bonds7

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

N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide (PubChem CID 87150224) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
PubChem CID87150224
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
SMILESCN1CCS/C1=N\NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C21H28N4O3S/c1-25-12-13-29-21(25)24-23-20(28)18(26)17(14-15-8-4-2-5-9-15)22-19(27)16-10-6-3-7-11-16/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,22,27)(H,23,28)/b24-21-/t17-/m0/s1
InChIKeyJJKKGIUUEGXYAS-JOGXUEJDSA-N
XLogP1.93
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.93
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-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-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide
CID 87150028
N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
CID 66784613
N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784380
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[2-[[(Z)-(3-methyl-1,3-thiazolidin-2-ylidene)amino]carbamoyl]prop-2-enyl]cyclohexanecarboxamide
CID 142822936
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-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[1-cyclohexyl-3-[2-[3-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;dihydrochloride
CID 66784213
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide (CID 87150224) is N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide is CN1CCS/C1=N\NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1.
What is the InChIKey of N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide?
The InChIKey is JJKKGIUUEGXYAS-JOGXUEJDSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-25-12-13-29-21(25)24-23-20(28)18(26)17(14-15-8-4-2-5-9-15)22-19(27)16-10-6-3-7-11-16/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,22,27)(H,23,28)/b24-21-/t17-/m0/s1.
What are the key properties of N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide?
N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide has a molecular weight of 416.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 87150224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).