4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

C22H28N4O2S — CID 118367245

IUPAC4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1cccc(NC(=S)N2C[C@@H](C)N(Cc3ccc(C(=O)NO)cc3)[C@@H](C)C2)c1
InChIInChI=1S/C22H28N4O2S/c1-15-5-4-6-20(11-15)23-22(29)25-12-16(2)26(17(3)13-25)14-18-7-9-19(10-8-18)21(27)24-28/h4-11,16-17,28H,12-14H2,1-3H3,(H,23,29)(H,24,27)/t16-,17+
InChIKeyYOVZJKCCWSGIMN-CALCHBBNSA-N
MW412.56 g/mol
LogP3.41
Rot. Bonds4

About 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 118367245) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID118367245
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1cccc(NC(=S)N2C[C@@H](C)N(Cc3ccc(C(=O)NO)cc3)[C@@H](C)C2)c1
InChIInChI=1S/C22H28N4O2S/c1-15-5-4-6-20(11-15)23-22(29)25-12-16(2)26(17(3)13-25)14-18-7-9-19(10-8-18)21(27)24-28/h4-11,16-17,28H,12-14H2,1-3H3,(H,23,29)(H,24,27)/t16-,17+
InChIKeyYOVZJKCCWSGIMN-CALCHBBNSA-N
XLogP3.41
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 118367246
4-[(3-hydroxyazetidin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 146477166
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
4-[[3,5-dimethyl-4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269674
N-hydroxy-4-[(3-methylanilino)methyl]benzamide
CID 170564878
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
4-[[2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269492
4-[[2,6-dimethyl-4-(1-phenylethyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269536
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
N-(3-bromophenyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 55623885
4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367172

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (CID 118367245) is 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is Cc1cccc(NC(=S)N2C[C@@H](C)N(Cc3ccc(C(=O)NO)cc3)[C@@H](C)C2)c1.
What is the InChIKey of 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is YOVZJKCCWSGIMN-CALCHBBNSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15-5-4-6-20(11-15)23-22(29)25-12-16(2)26(17(3)13-25)14-18-7-9-19(10-8-18)21(27)24-28/h4-11,16-17,28H,12-14H2,1-3H3,(H,23,29)(H,24,27)/t16-,17+.
What are the key properties of 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?
4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 412.56 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6R)-2,6-dimethyl-4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118367245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).