N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride

C17H20Cl3N3OS — CID 118112572

IUPACN-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCNCC2)s1
InChIInChI=1S/C17H19Cl2N3OS.ClH/c18-13-2-1-12(15(19)9-13)10-21-17(23)16-4-3-14(24-16)11-22-7-5-20-6-8-22;/h1-4,9,20H,5-8,10-11H2,(H,21,23);1H
InChIKeyVCWONXDRPWQOHX-UHFFFAOYSA-N
MW420.79 g/mol
LogP3.81
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride

N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride (PubChem CID 118112572) has the molecular formula C17H20Cl3N3OS and a molecular weight of 420.79 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride
PubChem CID118112572
Molecular FormulaC17H20Cl3N3OS
Molecular Weight420.79 g/mol
Exact Mass419.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCNCC2)s1
InChIInChI=1S/C17H19Cl2N3OS.ClH/c18-13-2-1-12(15(19)9-13)10-21-17(23)16-4-3-14(24-16)11-22-7-5-20-6-8-22;/h1-4,9,20H,5-8,10-11H2,(H,21,23);1H
InChIKeyVCWONXDRPWQOHX-UHFFFAOYSA-N
XLogP3.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.79
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride (CID 118112572) is N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride is Cl.O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCNCC2)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is VCWONXDRPWQOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3OS.ClH/c18-13-2-1-12(15(19)9-13)10-21-17(23)16-4-3-14(24-16)11-22-7-5-20-6-8-22;/h1-4,9,20H,5-8,10-11H2,(H,21,23);1H.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride?
N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 420.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-5-(piperazin-1-ylmethyl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 118112572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).