(1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide

C22H33N3O4 — CID 11258188

IUPAC(1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)[C@H]3CC[C@H](O)C[C@@H]3C(=O)NO)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)15-4-6-16(7-5-15)24-10-12-25(13-11-24)21(28)18-9-8-17(26)14-19(18)20(27)23-29/h4-7,17-19,26,29H,8-14H2,1-3H3,(H,23,27)/t17-,18-,19-/m0/s1
InChIKeyVIHJTZJUXNIUIB-FHWLQOOXSA-N
MW403.52 g/mol
LogP1.92
Rot. Bonds3

About (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide

(1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide (PubChem CID 11258188) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide
PubChem CID11258188
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)[C@H]3CC[C@H](O)C[C@@H]3C(=O)NO)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)15-4-6-16(7-5-15)24-10-12-25(13-11-24)21(28)18-9-8-17(26)14-19(18)20(27)23-29/h4-7,17-19,26,29H,8-14H2,1-3H3,(H,23,27)/t17-,18-,19-/m0/s1
InChIKeyVIHJTZJUXNIUIB-FHWLQOOXSA-N
XLogP1.92
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide (CID 11258188) is (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide is CC(C)(C)c1ccc(N2CCN(C(=O)[C@H]3CC[C@H](O)C[C@@H]3C(=O)NO)CC2)cc1.
What is the InChIKey of (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide?
The InChIKey is VIHJTZJUXNIUIB-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)15-4-6-16(7-5-15)24-10-12-25(13-11-24)21(28)18-9-8-17(26)14-19(18)20(27)23-29/h4-7,17-19,26,29H,8-14H2,1-3H3,(H,23,27)/t17-,18-,19-/m0/s1.
What are the key properties of (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide?
(1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[4-(4-tert-butylphenyl)piperazine-1-carbonyl]-N,5-dihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 11258188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).