2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride

C18H27Cl3N4OS — CID 67030022

IUPAC2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride
SMILESCl.Cl.Cl.NNC(=O)Cc1ccc(CCc2ccc(N3CCNCC3)s2)cc1
InChIInChI=1S/C18H24N4OS.3ClH/c19-21-17(23)13-15-3-1-14(2-4-15)5-6-16-7-8-18(24-16)22-11-9-20-10-12-22;;;/h1-4,7-8,20H,5-6,9-13,19H2,(H,21,23);3*1H
InChIKeyRPIUDPZFZQOXQI-UHFFFAOYSA-N
MW453.87 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride

2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride (PubChem CID 67030022) has the molecular formula C18H27Cl3N4OS and a molecular weight of 453.87 g/mol. Its IUPAC name is 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride.

Molecular Properties

Compound Name2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride
PubChem CID67030022
Molecular FormulaC18H27Cl3N4OS
Molecular Weight453.87 g/mol
Exact Mass452.10
IUPAC Name2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride
SMILESCl.Cl.Cl.NNC(=O)Cc1ccc(CCc2ccc(N3CCNCC3)s2)cc1
InChIInChI=1S/C18H24N4OS.3ClH/c19-21-17(23)13-15-3-1-14(2-4-15)5-6-16-7-8-18(24-16)22-11-9-20-10-12-22;;;/h1-4,7-8,20H,5-6,9-13,19H2,(H,21,23);3*1H
InChIKeyRPIUDPZFZQOXQI-UHFFFAOYSA-N
XLogP2.74
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride?
The IUPAC name of 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride (CID 67030022) is 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride.
What is the SMILES notation for 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride?
The canonical SMILES for 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride is Cl.Cl.Cl.NNC(=O)Cc1ccc(CCc2ccc(N3CCNCC3)s2)cc1.
What is the InChIKey of 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride?
The InChIKey is RPIUDPZFZQOXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.3ClH/c19-21-17(23)13-15-3-1-14(2-4-15)5-6-16-7-8-18(24-16)22-11-9-20-10-12-22;;;/h1-4,7-8,20H,5-6,9-13,19H2,(H,21,23);3*1H.
What are the key properties of 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride?
2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride has a molecular weight of 453.87 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-piperazin-1-ylthiophen-2-yl)ethyl]phenyl]acetohydrazide;trihydrochloride is sourced from PubChem (CID 67030022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).