N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide

C25H34N4O4S — CID 87150172

IUPACN-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
SMILESCN1/C(=N/NC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCOCC2)SC[C@H]1c1ccccc1
InChIInChI=1S/C25H34N4O4S/c1-29-20(17-8-4-2-5-9-17)16-34-25(29)28-27-24(32)22(30)21(18-12-14-33-15-13-18)26-23(31)19-10-6-3-7-11-19/h2,4-5,8-9,18-21H,3,6-7,10-16H2,1H3,(H,26,31)(H,27,32)/b28-25-/t20-,21?/m0/s1
InChIKeyCMQWGUXSUFXUDZ-MSKILZFGSA-N
MW486.64 g/mol
LogP2.85
Rot. Bonds7

About N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide

N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (PubChem CID 87150172) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
PubChem CID87150172
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC NameN-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
SMILESCN1/C(=N/NC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCOCC2)SC[C@H]1c1ccccc1
InChIInChI=1S/C25H34N4O4S/c1-29-20(17-8-4-2-5-9-17)16-34-25(29)28-27-24(32)22(30)21(18-12-14-33-15-13-18)26-23(31)19-10-6-3-7-11-19/h2,4-5,8-9,18-21H,3,6-7,10-16H2,1H3,(H,26,31)(H,27,32)/b28-25-/t20-,21?/m0/s1
InChIKeyCMQWGUXSUFXUDZ-MSKILZFGSA-N
XLogP2.85
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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
N-[3-[(2Z)-2-[(4R)-4-ethyl-3-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150001
N-[(1S)-3-[(2Z)-2-[(4S)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclopentanecarboxamide
CID 11589632
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-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]cycloheptanecarboxamide;hydrochloride
CID 66785349
N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784883
N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
CID 87150473
N-[3-[(2Z)-2-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150251
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-[(1R)-3-[(2Z)-2-[(4R)-4-ethyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
CID 87150373

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (CID 87150172) is N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is CN1/C(=N/NC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCOCC2)SC[C@H]1c1ccccc1.
What is the InChIKey of N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
The InChIKey is CMQWGUXSUFXUDZ-MSKILZFGSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-29-20(17-8-4-2-5-9-17)16-34-25(29)28-27-24(32)22(30)21(18-12-14-33-15-13-18)26-23(31)19-10-6-3-7-11-19/h2,4-5,8-9,18-21H,3,6-7,10-16H2,1H3,(H,26,31)(H,27,32)/b28-25-/t20-,21?/m0/s1.
What are the key properties of N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide has a molecular weight of 486.64 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2Z)-2-[(4R)-3-methyl-4-phenyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is sourced from PubChem (CID 87150172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).