(2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

C18H18Cl3N3O2S — CID 166642467

IUPAC(2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1
InChIKeyDBKURSLDNAKNLU-INIZCTEOSA-N
MW446.79 g/mol
LogP3.63
Rot. Bonds5

About (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

(2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 166642467) has the molecular formula C18H18Cl3N3O2S and a molecular weight of 446.79 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
PubChem CID166642467
Molecular FormulaC18H18Cl3N3O2S
Molecular Weight446.79 g/mol
Exact Mass445.02
IUPAC Name(2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1
InChIKeyDBKURSLDNAKNLU-INIZCTEOSA-N
XLogP3.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (CID 166642467) is (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is DBKURSLDNAKNLU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 446.79 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 166642467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).