(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide

C23H26ClN5O2S — CID 41455840

IUPAC(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
SMILESO=C1NCCN(C(=S)Nc2ccc(Cl)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26ClN5O2S/c24-17-6-8-18(9-7-17)26-23(32)29-11-10-25-22(31)20(29)16-21(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-9,20H,10-16H2,(H,25,31)(H,26,32)/t20-/m0/s1
InChIKeyYPYDBGLHJZXWAV-FQEVSTJZSA-N
MW472.01 g/mol
LogP2.58
Rot. Bonds4

About (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide

(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide (PubChem CID 41455840) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
PubChem CID41455840
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
SMILESO=C1NCCN(C(=S)Nc2ccc(Cl)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26ClN5O2S/c24-17-6-8-18(9-7-17)26-23(32)29-11-10-25-22(31)20(29)16-21(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-9,20H,10-16H2,(H,25,31)(H,26,32)/t20-/m0/s1
InChIKeyYPYDBGLHJZXWAV-FQEVSTJZSA-N
XLogP2.58
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
CID 41455852
(2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
CID 41384858
4-(2,4-dichlorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17121263
(3R)-4-(4-bromobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384843
(3S)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384841
(3R)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384840
N-cyclohexyl-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
CID 17121266
N-[4-[(2R)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 40933065
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 16653835
N-(4-chlorophenyl)-2-[(2S)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29104548
N-(4-acetamidophenyl)-2-[(2R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 93488613
(3R)-4-(benzenesulfonyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 40933027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide (CID 41455840) is (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide is O=C1NCCN(C(=S)Nc2ccc(Cl)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
The InChIKey is YPYDBGLHJZXWAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c24-17-6-8-18(9-7-17)26-23(32)29-11-10-25-22(31)20(29)16-21(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-9,20H,10-16H2,(H,25,31)(H,26,32)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide has a molecular weight of 472.01 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 41455840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).