(3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride

C13H23ClN4O3S — CID 66784109

IUPAC(3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)C(=O)NN=C1SCCN1C.Cl
InChIInChI=1S/C13H22N4O3S.ClH/c1-8(2)7-10(14-9(3)18)11(19)12(20)15-16-13-17(4)5-6-21-13;/h8,10H,5-7H2,1-4H3,(H,14,18)(H,15,20);1H/t10-;/m0./s1
InChIKeyGLINFVUYKQNOHB-PPHPATTJSA-N
MW350.87 g/mol
LogP0.59
Rot. Bonds6

About (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride

(3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride (PubChem CID 66784109) has the molecular formula C13H23ClN4O3S and a molecular weight of 350.87 g/mol. Its IUPAC name is (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride.

Molecular Properties

Compound Name(3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride
PubChem CID66784109
Molecular FormulaC13H23ClN4O3S
Molecular Weight350.87 g/mol
Exact Mass350.12
IUPAC Name(3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)C(=O)NN=C1SCCN1C.Cl
InChIInChI=1S/C13H22N4O3S.ClH/c1-8(2)7-10(14-9(3)18)11(19)12(20)15-16-13-17(4)5-6-21-13;/h8,10H,5-7H2,1-4H3,(H,14,18)(H,15,20);1H/t10-;/m0./s1
InChIKeyGLINFVUYKQNOHB-PPHPATTJSA-N
XLogP0.59
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 50.59
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-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride
CID 87464890
N-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
CID 66784156
N-[(3S)-4-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
CID 66784613
N-[1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxo-4-propylheptan-3-yl]cyclohexanecarboxamide
CID 87150028
N-[1-cyclopropyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 87150022
N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cycloheptanecarboxamide;ethane
CID 172945656
N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66784380
(E)-N-[1-cyclohexyl-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide;hydrochloride
CID 87150538
tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]carbamate
CID 87150123
(E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide
CID 66784659
N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
CID 87150034
2-acetamido-N-(3-methyl-1,3-thiazolidin-2-ylidene)acetamide
CID 3049956

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride?
The IUPAC name of (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride (CID 66784109) is (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride.
What is the SMILES notation for (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride?
The canonical SMILES for (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride is CC(=O)N[C@@H](CC(C)C)C(=O)C(=O)NN=C1SCCN1C.Cl.
What is the InChIKey of (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride?
The InChIKey is GLINFVUYKQNOHB-PPHPATTJSA-N. The full InChI is InChI=1S/C13H22N4O3S.ClH/c1-8(2)7-10(14-9(3)18)11(19)12(20)15-16-13-17(4)5-6-21-13;/h8,10H,5-7H2,1-4H3,(H,14,18)(H,15,20);1H/t10-;/m0./s1.
What are the key properties of (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride?
(3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-5-methyl-N-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]-2-oxohexanamide;hydrochloride is sourced from PubChem (CID 66784109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).