2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C19H21Cl2N3O2S — CID 33060188

IUPAC2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N3O2S/c1-22(12-14-4-2-5-15(20)18(14)21)13-17(25)23-7-9-24(10-8-23)19(26)16-6-3-11-27-16/h2-6,11H,7-10,12-13H2,1H3
InChIKeyHMKGVLXZIBBEOI-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.47
Rot. Bonds5

About 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 33060188) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID33060188
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N3O2S/c1-22(12-14-4-2-5-15(20)18(14)21)13-17(25)23-7-9-24(10-8-23)19(26)16-6-3-11-27-16/h2-6,11H,7-10,12-13H2,1H3
InChIKeyHMKGVLXZIBBEOI-UHFFFAOYSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 33060188) is 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is HMKGVLXZIBBEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-22(12-14-4-2-5-15(20)18(14)21)13-17(25)23-7-9-24(10-8-23)19(26)16-6-3-11-27-16/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 426.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 33060188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).