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

C20H26FN5OS — CID 39540059

IUPAC3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESO=C(CCSc1ccc(F)cc1)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26FN5OS/c21-17-3-5-18(6-4-17)28-16-7-19(27)22-10-2-11-25-12-14-26(15-13-25)20-23-8-1-9-24-20/h1,3-6,8-9H,2,7,10-16H2,(H,22,27)
InChIKeyIMUJPQTXDGFZGP-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.43
Rot. Bonds9

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

3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (PubChem CID 39540059) has the molecular formula C20H26FN5OS and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
PubChem CID39540059
Molecular FormulaC20H26FN5OS
Molecular Weight403.53 g/mol
Exact Mass403.18
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESO=C(CCSc1ccc(F)cc1)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26FN5OS/c21-17-3-5-18(6-4-17)28-16-7-19(27)22-10-2-11-25-12-14-26(15-13-25)20-23-8-1-9-24-20/h1,3-6,8-9H,2,7,10-16H2,(H,22,27)
InChIKeyIMUJPQTXDGFZGP-UHFFFAOYSA-N
XLogP2.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (CID 39540059) is 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is O=C(CCSc1ccc(F)cc1)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The InChIKey is IMUJPQTXDGFZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5OS/c21-17-3-5-18(6-4-17)28-16-7-19(27)22-10-2-11-25-12-14-26(15-13-25)20-23-8-1-9-24-20/h1,3-6,8-9H,2,7,10-16H2,(H,22,27).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide has a molecular weight of 403.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 39540059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).