5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide

C21H25Cl2N3OS — CID 118112920

IUPAC5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C3CCC3)CC2)s1
InChIInChI=1S/C21H25Cl2N3OS/c22-16-5-4-15(19(23)12-16)13-24-21(27)20-7-6-18(28-20)14-25-8-10-26(11-9-25)17-2-1-3-17/h4-7,12,17H,1-3,8-11,13-14H2,(H,24,27)
InChIKeyZLKQYGJIGGGJKS-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.66
Rot. Bonds6

About 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide

5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 118112920) has the molecular formula C21H25Cl2N3OS and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
PubChem CID118112920
Molecular FormulaC21H25Cl2N3OS
Molecular Weight438.42 g/mol
Exact Mass437.11
IUPAC Name5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C3CCC3)CC2)s1
InChIInChI=1S/C21H25Cl2N3OS/c22-16-5-4-15(19(23)12-16)13-24-21(27)20-7-6-18(28-20)14-25-8-10-26(11-9-25)17-2-1-3-17/h4-7,12,17H,1-3,8-11,13-14H2,(H,24,27)
InChIKeyZLKQYGJIGGGJKS-UHFFFAOYSA-N
XLogP4.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 18180543
N-(2-((4-chlorophenyl)(phenyl)methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 24897002
US9776991, Example 3
CID 118112541
2-chloro-N-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]benzamide
CID 2551480
2-chloro-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4879880
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-methylthiophene-2-carboxamide
CID 24793010
5-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 25161511
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25161520
2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(2-thienyl)ethyl]carbamoyl]-3-(methylthio)propyl]benzamide
CID 25163768
N-[[1-[4-[(2R)-2-(3-aminopropanoylamino)-3-(2,4-dichlorophenyl)propanoyl]piperazin-1-yl]cyclohexyl]methyl]thiophene-2-carboxamide
CID 44397195

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (CID 118112920) is 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C3CCC3)CC2)s1.
What is the InChIKey of 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ZLKQYGJIGGGJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3OS/c22-16-5-4-15(19(23)12-16)13-24-21(27)20-7-6-18(28-20)14-25-8-10-26(11-9-25)17-2-1-3-17/h4-7,12,17H,1-3,8-11,13-14H2,(H,24,27).
What are the key properties of 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclobutylpiperazin-1-yl)methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).