(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide

C23H32N6O5 — CID 11431393

IUPAC(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide
SMILESCOCC(=O)N(C)[C@H]1CN[C@H](C(=O)N2CCN(c3ccc(C#N)cc3C)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C23H32N6O5/c1-15-10-16(12-24)4-5-19(15)28-6-8-29(9-7-28)23(32)21-18(22(31)26-33)11-17(13-25-21)27(2)20(30)14-34-3/h4-5,10,17-18,21,25,33H,6-9,11,13-14H2,1-3H3,(H,26,31)/t17-,18+,21+/m1/s1
InChIKeySSRKXHCEFUYXFZ-LQWHRVPQSA-N
MW472.55 g/mol
LogP-0.53
Rot. Bonds6

About (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide

(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide (PubChem CID 11431393) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide
PubChem CID11431393
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide
SMILESCOCC(=O)N(C)[C@H]1CN[C@H](C(=O)N2CCN(c3ccc(C#N)cc3C)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C23H32N6O5/c1-15-10-16(12-24)4-5-19(15)28-6-8-29(9-7-28)23(32)21-18(22(31)26-33)11-17(13-25-21)27(2)20(30)14-34-3/h4-5,10,17-18,21,25,33H,6-9,11,13-14H2,1-3H3,(H,26,31)/t17-,18+,21+/m1/s1
InChIKeySSRKXHCEFUYXFZ-LQWHRVPQSA-N
XLogP-0.53
TPSA138.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234273
methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate
CID 77263128
(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 11363711
(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 68649224
oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234667
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
(2S,3S,5R)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 11198851
(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 87868022
(2S,3S,5S)-N-hydroxy-5-(3-methoxyphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 87348189
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide?
The IUPAC name of (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide (CID 11431393) is (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide is COCC(=O)N(C)[C@H]1CN[C@H](C(=O)N2CCN(c3ccc(C#N)cc3C)CC2)[C@@H](C(=O)NO)C1.
What is the InChIKey of (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide?
The InChIKey is SSRKXHCEFUYXFZ-LQWHRVPQSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-15-10-16(12-24)4-5-19(15)28-6-8-29(9-7-28)23(32)21-18(22(31)26-33)11-17(13-25-21)27(2)20(30)14-34-3/h4-5,10,17-18,21,25,33H,6-9,11,13-14H2,1-3H3,(H,26,31)/t17-,18+,21+/m1/s1.
What are the key properties of (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide?
(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide is sourced from PubChem (CID 11431393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).