N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

C26H31N3O2S — CID 155553911

IUPACN-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIInChI=1S/C26H31N3O2S/c1-31-25-10-8-24(9-11-25)29-17-15-28(16-18-29)14-3-2-13-27-26(30)22-6-4-21(5-7-22)23-12-19-32-20-23/h4-12,19-20H,2-3,13-18H2,1H3,(H,27,30)
InChIKeyXUMFZHDTWDHUIE-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.76
Rot. Bonds9

About N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155553911) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155553911
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIInChI=1S/C26H31N3O2S/c1-31-25-10-8-24(9-11-25)29-17-15-28(16-18-29)14-3-2-13-27-26(30)22-6-4-21(5-7-22)23-12-19-32-20-23/h4-12,19-20H,2-3,13-18H2,1H3,(H,27,30)
InChIKeyXUMFZHDTWDHUIE-UHFFFAOYSA-N
XLogP4.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155553911) is N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is XUMFZHDTWDHUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-31-25-10-8-24(9-11-25)29-17-15-28(16-18-29)14-3-2-13-27-26(30)22-6-4-21(5-7-22)23-12-19-32-20-23/h4-12,19-20H,2-3,13-18H2,1H3,(H,27,30).
What are the key properties of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 449.62 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155553911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).