3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide

C25H26FN5O2S — CID 55672835

IUPAC3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
SMILESO=C(CCSc1ccccc1F)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C25H26FN5O2S/c26-21-4-1-2-5-22(21)34-17-10-23(32)29-20-8-6-19(7-9-20)18-24(33)30-13-15-31(16-14-30)25-27-11-3-12-28-25/h1-9,11-12H,10,13-18H2,(H,29,32)
InChIKeyHOPKRTQZIHDZRQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.63
Rot. Bonds8

About 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide

3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide (PubChem CID 55672835) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
PubChem CID55672835
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
SMILESO=C(CCSc1ccccc1F)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C25H26FN5O2S/c26-21-4-1-2-5-22(21)34-17-10-23(32)29-20-8-6-19(7-9-20)18-24(33)30-13-15-31(16-14-30)25-27-11-3-12-28-25/h1-9,11-12H,10,13-18H2,(H,29,32)
InChIKeyHOPKRTQZIHDZRQ-UHFFFAOYSA-N
XLogP3.63
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide with MolForge

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Related Compounds

3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
N-(4-ethylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 26721934
4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
CID 55933437
tert-butyl N-[4-oxo-4-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]anilino]butyl]carbamate
CID 55673210
N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]naphthalene-2-carboxamide
CID 55647098
N-[4-(cyanomethyl)phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
CID 17473184
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-N-phenylacetamide
CID 39075960
4-[3-(2-fluorophenyl)sulfanylpropanoylamino]benzamide
CID 26465908
N-(4-acetylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 26465630
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pyridin-2-ylpropanamide
CID 60610178

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide (CID 55672835) is 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide is O=C(CCSc1ccccc1F)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The InChIKey is HOPKRTQZIHDZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c26-21-4-1-2-5-22(21)34-17-10-23(32)29-20-8-6-19(7-9-20)18-24(33)30-13-15-31(16-14-30)25-27-11-3-12-28-25/h1-9,11-12H,10,13-18H2,(H,29,32).
What are the key properties of 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide has a molecular weight of 479.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide is sourced from PubChem (CID 55672835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).