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

C23H25Cl2N5O3 — CID 41384858

IUPAC(2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
SMILESO=C1NCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N5O3/c24-18-7-6-16(14-19(18)25)27-23(33)30-9-8-26-22(32)20(30)15-21(31)29-12-10-28(11-13-29)17-4-2-1-3-5-17/h1-7,14,20H,8-13,15H2,(H,26,32)(H,27,33)/t20-/m0/s1
InChIKeyGCBXPYRYTLKCEC-FQEVSTJZSA-N
MW490.39 g/mol
LogP3.06
Rot. Bonds4

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

(2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide (PubChem CID 41384858) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
PubChem CID41384858
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Name(2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide
SMILESO=C1NCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N5O3/c24-18-7-6-16(14-19(18)25)27-23(33)30-9-8-26-22(32)20(30)15-21(31)29-12-10-28(11-13-29)17-4-2-1-3-5-17/h1-7,14,20H,8-13,15H2,(H,26,32)(H,27,33)/t20-/m0/s1
InChIKeyGCBXPYRYTLKCEC-FQEVSTJZSA-N
XLogP3.06
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-chlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
CID 41455840
(2S)-N-(3,5-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carbothioamide
CID 41455852
4-(2,4-dichlorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17121263
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-(4-bromobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384843
(3R)-4-(2-fluorobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384840
(2S)-N-(3,4-dichlorophenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 2014037
N-[4-[(2R)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 40933065
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
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide (CID 41384858) is (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide is O=C1NCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is GCBXPYRYTLKCEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c24-18-7-6-16(14-19(18)25)27-23(33)30-9-8-26-22(32)20(30)15-21(31)29-12-10-28(11-13-29)17-4-2-1-3-5-17/h1-7,14,20H,8-13,15H2,(H,26,32)(H,27,33)/t20-/m0/s1.
What are the key properties of (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide?
(2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 490.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dichlorophenyl)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 41384858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).