4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride

C21H35ClN4O4S — CID 66785854

IUPAC4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride
SMILESCN1C(=NNC(=O)C(=O)C(NC(=O)C=CC(C)(C)C)C2CCOCC2)SCC1(C)C.Cl
InChIInChI=1S/C21H34N4O4S.ClH/c1-20(2,3)10-7-15(26)22-16(14-8-11-29-12-9-14)17(27)18(28)23-24-19-25(6)21(4,5)13-30-19;/h7,10,14,16H,8-9,11-13H2,1-6H3,(H,22,26)(H,23,28);1H
InChIKeyGZTFQQBQGHVHRL-UHFFFAOYSA-N
MW475.06 g/mol
LogP2.34
Rot. Bonds6

About 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride

4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride (PubChem CID 66785854) has the molecular formula C21H35ClN4O4S and a molecular weight of 475.06 g/mol. Its IUPAC name is 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride.

Molecular Properties

Compound Name4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride
PubChem CID66785854
Molecular FormulaC21H35ClN4O4S
Molecular Weight475.06 g/mol
Exact Mass474.21
IUPAC Name4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride
SMILESCN1C(=NNC(=O)C(=O)C(NC(=O)C=CC(C)(C)C)C2CCOCC2)SCC1(C)C.Cl
InChIInChI=1S/C21H34N4O4S.ClH/c1-20(2,3)10-7-15(26)22-16(14-8-11-29-12-9-14)17(27)18(28)23-24-19-25(6)21(4,5)13-30-19;/h7,10,14,16H,8-9,11-13H2,1-6H3,(H,22,26)(H,23,28);1H
InChIKeyGZTFQQBQGHVHRL-UHFFFAOYSA-N
XLogP2.34
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 52.34
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride?
The IUPAC name of 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride (CID 66785854) is 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride.
What is the SMILES notation for 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride?
The canonical SMILES for 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride is CN1C(=NNC(=O)C(=O)C(NC(=O)C=CC(C)(C)C)C2CCOCC2)SCC1(C)C.Cl.
What is the InChIKey of 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride?
The InChIKey is GZTFQQBQGHVHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S.ClH/c1-20(2,3)10-7-15(26)22-16(14-8-11-29-12-9-14)17(27)18(28)23-24-19-25(6)21(4,5)13-30-19;/h7,10,14,16H,8-9,11-13H2,1-6H3,(H,22,26)(H,23,28);1H.
What are the key properties of 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride?
4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride has a molecular weight of 475.06 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[1-(oxan-4-yl)-2,3-dioxo-3-[2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]propyl]pent-2-enamide;hydrochloride is sourced from PubChem (CID 66785854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).