N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride

C26H38ClN5O5S2 — CID 87150034

IUPACN-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(NC(=O)C3CCCCC3)C(=O)C(=O)N/N=C3\SCCN3C)CC2)cc1.Cl
InChIInChI=1S/C26H37N5O5S2.ClH/c1-18-8-10-21(11-9-18)38(35,36)31-14-12-19(13-15-31)22(27-24(33)20-6-4-3-5-7-20)23(32)25(34)28-29-26-30(2)16-17-37-26;/h8-11,19-20,22H,3-7,12-17H2,1-2H3,(H,27,33)(H,28,34);1H/b29-26-;
InChIKeyRXLCRRWZJMETOM-DJUUNRNFSA-N
MW600.21 g/mol
LogP2.52
Rot. Bonds8

About N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride

N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride (PubChem CID 87150034) has the molecular formula C26H38ClN5O5S2 and a molecular weight of 600.21 g/mol. Its IUPAC name is N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
PubChem CID87150034
Molecular FormulaC26H38ClN5O5S2
Molecular Weight600.21 g/mol
Exact Mass599.20
IUPAC NameN-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(NC(=O)C3CCCCC3)C(=O)C(=O)N/N=C3\SCCN3C)CC2)cc1.Cl
InChIInChI=1S/C26H37N5O5S2.ClH/c1-18-8-10-21(11-9-18)38(35,36)31-14-12-19(13-15-31)22(27-24(33)20-6-4-3-5-7-20)23(32)25(34)28-29-26-30(2)16-17-37-26;/h8-11,19-20,22H,3-7,12-17H2,1-2H3,(H,27,33)(H,28,34);1H/b29-26-;
InChIKeyRXLCRRWZJMETOM-DJUUNRNFSA-N
XLogP2.52
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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-[1-cyclopentyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66785538
N-[(2S)-4-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-3,4-dioxo-1-phenylbutan-2-yl]cyclohexanecarboxamide
CID 87150224
(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
N-[1-cyclohexyl-3-[2-[3-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-thiazolidin-2-ylidene]hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;dihydrochloride
CID 66784213
N-[3-[2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
CID 66785046
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-[3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-cyclohexyl-2,3-dioxopropyl]cycloheptanecarboxamide
CID 66785513
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
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-[2-[[(Z)-(3-methyl-1,3-thiazolidin-2-ylidene)amino]carbamoyl]prop-2-enyl]cyclohexanecarboxamide
CID 142822936

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of 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) is N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC(C(NC(=O)C3CCCCC3)C(=O)C(=O)N/N=C3\SCCN3C)CC2)cc1.Cl.
What is the InChIKey of N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is RXLCRRWZJMETOM-DJUUNRNFSA-N. The full InChI is InChI=1S/C26H37N5O5S2.ClH/c1-18-8-10-21(11-9-18)38(35,36)31-14-12-19(13-15-31)22(27-24(33)20-6-4-3-5-7-20)23(32)25(34)28-29-26-30(2)16-17-37-26;/h8-11,19-20,22H,3-7,12-17H2,1-2H3,(H,27,33)(H,28,34);1H/b29-26-;.
What are the key properties of N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride?
N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 600.21 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 87150034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).