(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide

C23H25Cl2N5O2S — CID 41455852

IUPAC(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
SMILESO=C1NCCN(C(=S)Nc2cc(Cl)cc(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N5O2S/c24-16-12-17(25)14-18(13-16)27-23(33)30-7-6-26-22(32)20(30)15-21(31)29-10-8-28(9-11-29)19-4-2-1-3-5-19/h1-5,12-14,20H,6-11,15H2,(H,26,32)(H,27,33)/t20-/m0/s1
InChIKeyOLESVZAJTNBXQW-FQEVSTJZSA-N
MW506.46 g/mol
LogP3.23
Rot. Bonds4

About (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide

(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide (PubChem CID 41455852) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
PubChem CID41455852
Molecular FormulaC23H25Cl2N5O2S
Molecular Weight506.46 g/mol
Exact Mass505.11
IUPAC Name(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
SMILESO=C1NCCN(C(=S)Nc2cc(Cl)cc(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N5O2S/c24-16-12-17(25)14-18(13-16)27-23(33)30-7-6-26-22(32)20(30)15-21(31)29-10-8-28(9-11-29)19-4-2-1-3-5-19/h1-5,12-14,20H,6-11,15H2,(H,26,32)(H,27,33)/t20-/m0/s1
InChIKeyOLESVZAJTNBXQW-FQEVSTJZSA-N
XLogP3.23
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide 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

(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
CID 41455840
(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
N-cyclohexyl-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
CID 17121266
(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
4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17079347
(3R)-4-(benzenesulfonyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 40933027
N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
CID 2981146
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
The IUPAC name of (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide (CID 41455852) is (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide is O=C1NCCN(C(=S)Nc2cc(Cl)cc(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
The InChIKey is OLESVZAJTNBXQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c24-16-12-17(25)14-18(13-16)27-23(33)30-7-6-26-22(32)20(30)15-21(31)29-10-8-28(9-11-29)19-4-2-1-3-5-19/h1-5,12-14,20H,6-11,15H2,(H,26,32)(H,27,33)/t20-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide?
(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide has a molecular weight of 506.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 41455852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).