methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate

C18H19Cl2N3O3S — CID 17349243

IUPACmethyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H19Cl2N3O3S/c1-26-17(24)16-15(4-9-27-16)21-18(25)23-7-5-22(6-8-23)11-12-2-3-13(19)14(20)10-12/h2-4,9-10H,5-8,11H2,1H3,(H,21,25)
InChIKeyBQGCTWRHHJMNTN-UHFFFAOYSA-N
MW428.34 g/mol
LogP4.19
Rot. Bonds4

About methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 17349243) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID17349243
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Namemethyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H19Cl2N3O3S/c1-26-17(24)16-15(4-9-27-16)21-18(25)23-7-5-22(6-8-23)11-12-2-3-13(19)14(20)10-12/h2-4,9-10H,5-8,11H2,1H3,(H,21,25)
InChIKeyBQGCTWRHHJMNTN-UHFFFAOYSA-N
XLogP4.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17087369
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
N-(2,3-dichlorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184568
methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413124
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate (CID 17349243) is methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is BQGCTWRHHJMNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c1-26-17(24)16-15(4-9-27-16)21-18(25)23-7-5-22(6-8-23)11-12-2-3-13(19)14(20)10-12/h2-4,9-10H,5-8,11H2,1H3,(H,21,25).
What are the key properties of methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 17349243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).