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

C25H29N3O2S — CID 155565438

IUPACN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H29N3O2S/c29-24-5-3-4-23(18-24)28-15-13-27(14-16-28)12-2-1-11-26-25(30)21-8-6-20(7-9-21)22-10-17-31-19-22/h3-10,17-19,29H,1-2,11-16H2,(H,26,30)
InChIKeySMNHGHQEQJKZTP-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.45
Rot. Bonds8

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

N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155565438) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155565438
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H29N3O2S/c29-24-5-3-4-23(18-24)28-15-13-27(14-16-28)12-2-1-11-26-25(30)21-8-6-20(7-9-21)22-10-17-31-19-22/h3-10,17-19,29H,1-2,11-16H2,(H,26,30)
InChIKeySMNHGHQEQJKZTP-UHFFFAOYSA-N
XLogP4.45
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155565438) is N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is SMNHGHQEQJKZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-24-5-3-4-23(18-24)28-15-13-27(14-16-28)12-2-1-11-26-25(30)21-8-6-20(7-9-21)22-10-17-31-19-22/h3-10,17-19,29H,1-2,11-16H2,(H,26,30).
What are the key properties of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 435.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155565438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).