N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride

C18H25ClN4O3S — CID 87464890

IUPACN-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)C(=O)C(=O)N/N=C1\SCCN1C.Cl
InChIInChI=1S/C18H24N4O3S.ClH/c1-12(2)11-14(19-16(24)13-7-5-4-6-8-13)15(23)17(25)20-21-18-22(3)9-10-26-18;/h4-8,12,14H,9-11H2,1-3H3,(H,19,24)(H,20,25);1H/b21-18-;/t14-;/m0./s1
InChIKeyPYQIOPKANNMUOA-KFTMVZTISA-N
MW412.94 g/mol
LogP1.89
Rot. Bonds7

About N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride

N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride (PubChem CID 87464890) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride
PubChem CID87464890
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC NameN-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)C(=O)C(=O)N/N=C1\SCCN1C.Cl
InChIInChI=1S/C18H24N4O3S.ClH/c1-12(2)11-14(19-16(24)13-7-5-4-6-8-13)15(23)17(25)20-21-18-22(3)9-10-26-18;/h4-8,12,14H,9-11H2,1-3H3,(H,19,24)(H,20,25);1H/b21-18-;/t14-;/m0./s1
InChIKeyPYQIOPKANNMUOA-KFTMVZTISA-N
XLogP1.89
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 51.89
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-[1-[[5-methyl-1-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
CID 66784156
N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
CID 87150224
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
CID 119363797
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
CID 50934134
CID 50934134
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351340
CID 6386559
CID 6386559
N-[4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 3024355
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride?
The IUPAC name of N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride (CID 87464890) is N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride?
The canonical SMILES for N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride is CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)C(=O)N/N=C1\SCCN1C.Cl.
What is the InChIKey of N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride?
The InChIKey is PYQIOPKANNMUOA-KFTMVZTISA-N. The full InChI is InChI=1S/C18H24N4O3S.ClH/c1-12(2)11-14(19-16(24)13-7-5-4-6-8-13)15(23)17(25)20-21-18-22(3)9-10-26-18;/h4-8,12,14H,9-11H2,1-3H3,(H,19,24)(H,20,25);1H/b21-18-;/t14-;/m0./s1.
What are the key properties of N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride?
N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-1-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1,2-dioxohexan-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 87464890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).