4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide

C23H37N5O5S2 — CID 21068883

IUPAC4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide
SMILESCCCCOc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCN(C(=S)N(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H37N5O5S2/c1-4-5-18-33-20-8-6-19(7-9-20)26-14-16-28(17-15-26)35(31,32)23(21(29)24-30)10-12-27(13-11-23)22(34)25(2)3/h6-9,30H,4-5,10-18H2,1-3H3,(H,24,29)
InChIKeyBQTGVTPCHWRYEG-UHFFFAOYSA-N
MW527.71 g/mol
LogP1.50
Rot. Bonds8

About 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide

4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide (PubChem CID 21068883) has the molecular formula C23H37N5O5S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide
PubChem CID21068883
Molecular FormulaC23H37N5O5S2
Molecular Weight527.71 g/mol
Exact Mass527.22
IUPAC Name4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide
SMILESCCCCOc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCN(C(=S)N(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H37N5O5S2/c1-4-5-18-33-20-8-6-19(7-9-20)26-14-16-28(17-15-26)35(31,32)23(21(29)24-30)10-12-27(13-11-23)22(34)25(2)3/h6-9,30H,4-5,10-18H2,1-3H3,(H,24,29)
InChIKeyBQTGVTPCHWRYEG-UHFFFAOYSA-N
XLogP1.50
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(4-methylphenyl)piperidine-4-carboxamide
CID 21068872
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
CID 169423979
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(3,3,3-trifluoropropanoyl)piperidine-4-carboxamide;hydrochloride
CID 162337910
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-4-N-hydroxy-1-N-(2-methoxyethyl)piperidine-1,4-dicarboxamide
CID 21068881
N-hydroxy-1-[4-(4-propoxyphenyl)piperazin-1-yl]sulfonylcyclopentane-1-carboxamide
CID 21068563
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 162326307
1-benzoyl-4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxypiperidine-4-carboxamide;4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(cyclopropanecarbonyl)-N-hydroxypiperidine-4-carboxamide
CID 158127988
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 21068879
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide;dihydrochloride
CID 162332109
ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 143045285
4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 21068800
4-[[4-(4-butoxyphenyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-[2-(diethylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
CID 142952315

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide (CID 21068883) is 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide is CCCCOc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCN(C(=S)N(C)C)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide?
The InChIKey is BQTGVTPCHWRYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5S2/c1-4-5-18-33-20-8-6-19(7-9-20)26-14-16-28(17-15-26)35(31,32)23(21(29)24-30)10-12-27(13-11-23)22(34)25(2)3/h6-9,30H,4-5,10-18H2,1-3H3,(H,24,29).
What are the key properties of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide?
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 21068883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).