N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide

C27H21FN2O2S — CID 118903726

IUPACN-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C27H21FN2O2S/c1-18(32)30-23-6-4-5-21(17-23)25-24(7-2-3-16-31)33-27(20-8-10-22(28)11-9-20)26(25)19-12-14-29-15-13-19/h4-6,8-15,17,31H,3,16H2,1H3,(H,30,32)
InChIKeyGYUCIOGOBZIPDV-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.98
Rot. Bonds5

About N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide

N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide (PubChem CID 118903726) has the molecular formula C27H21FN2O2S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide
PubChem CID118903726
Molecular FormulaC27H21FN2O2S
Molecular Weight456.54 g/mol
Exact Mass456.13
IUPAC NameN-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C27H21FN2O2S/c1-18(32)30-23-6-4-5-21(17-23)25-24(7-2-3-16-31)33-27(20-8-10-22(28)11-9-20)26(25)19-12-14-29-15-13-19/h4-6,8-15,17,31H,3,16H2,1H3,(H,30,32)
InChIKeyGYUCIOGOBZIPDV-UHFFFAOYSA-N
XLogP5.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide (CID 118903726) is N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1.
What is the InChIKey of N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide?
The InChIKey is GYUCIOGOBZIPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2S/c1-18(32)30-23-6-4-5-21(17-23)25-24(7-2-3-16-31)33-27(20-8-10-22(28)11-9-20)26(25)19-12-14-29-15-13-19/h4-6,8-15,17,31H,3,16H2,1H3,(H,30,32).
What are the key properties of N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide?
N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]phenyl]acetamide is sourced from PubChem (CID 118903726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).