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

C20H32N4O4S — CID 66785046

IUPACN-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
SMILESC[C@@H]1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCOCC2)N1C
InChIInChI=1S/C20H32N4O4S/c1-13-12-29-20(24(13)2)23-22-19(27)17(25)16(14-8-10-28-11-9-14)21-18(26)15-6-4-3-5-7-15/h13-16H,3-12H2,1-2H3,(H,21,26)(H,22,27)/t13-,16?/m1/s1
InChIKeyZSESKTMKHOHMRE-JBZHPUCOSA-N
MW424.57 g/mol
LogP1.50
Rot. Bonds6

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

N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (PubChem CID 66785046) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
PubChem CID66785046
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC NameN-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
SMILESC[C@@H]1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCOCC2)N1C
InChIInChI=1S/C20H32N4O4S/c1-13-12-29-20(24(13)2)23-22-19(27)17(25)16(14-8-10-28-11-9-14)21-18(26)15-6-4-3-5-7-15/h13-16H,3-12H2,1-2H3,(H,21,26)(H,22,27)/t13-,16?/m1/s1
InChIKeyZSESKTMKHOHMRE-JBZHPUCOSA-N
XLogP1.50
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.50
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]cycloheptanecarboxamide
CID 66785217
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-[(2Z)-2-[(4R)-4-ethyl-3-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 87150001
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
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-[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-[3-[2-(3-tert-butyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 66785218
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-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane
CID 172945656

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (CID 66785046) is N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is C[C@@H]1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCC2)C2CCOCC2)N1C.
What is the InChIKey of N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
The InChIKey is ZSESKTMKHOHMRE-JBZHPUCOSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-13-12-29-20(24(13)2)23-22-19(27)17(25)16(14-8-10-28-11-9-14)21-18(26)15-6-4-3-5-7-15/h13-16H,3-12H2,1-2H3,(H,21,26)(H,22,27)/t13-,16?/m1/s1.
What are the key properties of N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?
N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide has a molecular weight of 424.57 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is sourced from PubChem (CID 66785046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).