N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide

C25H35N5O4S — CID 66784156

IUPACN-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2ccccc2)CCCCC1)C(=O)C(=O)NN=C1SCCN1C
InChIInChI=1S/C25H35N5O4S/c1-17(2)16-19(20(31)22(33)28-29-24-30(3)14-15-35-24)26-23(34)25(12-8-5-9-13-25)27-21(32)18-10-6-4-7-11-18/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3,(H,26,34)(H,27,32)(H,28,33)
InChIKeyZUTIAJNSIMZQGP-UHFFFAOYSA-N
MW501.65 g/mol
LogP2.29
Rot. Bonds9

About N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide

N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 66784156) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID66784156
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC NameN-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2ccccc2)CCCCC1)C(=O)C(=O)NN=C1SCCN1C
InChIInChI=1S/C25H35N5O4S/c1-17(2)16-19(20(31)22(33)28-29-24-30(3)14-15-35-24)26-23(34)25(12-8-5-9-13-25)27-21(32)18-10-6-4-7-11-18/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3,(H,26,34)(H,27,32)(H,28,33)
InChIKeyZUTIAJNSIMZQGP-UHFFFAOYSA-N
XLogP2.29
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.29
H-Bond Donors ≤ 53
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'}

Analyze N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide with MolForge

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Related Compounds

N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride
CID 87464890
(2R)-2-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 119364123
N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760198
2-methylpropyl N-[1-(2,6-dimethylphenyl)-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]carbamate;hydrochloride
CID 87150232
N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide
CID 3221292
N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide
CID 58760270
N-[1-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]pyridine-4-carboxamide
CID 58760380
methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
CID 59088213
2-phenylethyl N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]cyclohexyl]carbamate
CID 143504553
N-[(2R)-1-(2-cyclohexylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 828144
(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 24738018
4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760255

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide (CID 66784156) is N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide is CC(C)CC(NC(=O)C1(NC(=O)c2ccccc2)CCCCC1)C(=O)C(=O)NN=C1SCCN1C.
What is the InChIKey of N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is ZUTIAJNSIMZQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-17(2)16-19(20(31)22(33)28-29-24-30(3)14-15-35-24)26-23(34)25(12-8-5-9-13-25)27-21(32)18-10-6-4-7-11-18/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3,(H,26,34)(H,27,32)(H,28,33).
What are the key properties of N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 501.65 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 66784156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).