N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide

C25H29FN4O2S — CID 24830881

IUPACN-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide
SMILESCN1CCN(CCCOc2cccc(CC(=O)Nc3cc(-c4ccnc(F)c4)cs3)c2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-29-9-11-30(12-10-29)8-3-13-32-22-5-2-4-19(14-22)15-24(31)28-25-17-21(18-33-25)20-6-7-27-23(26)16-20/h2,4-7,14,16-18H,3,8-13,15H2,1H3,(H,28,31)
InChIKeyXKGWHOMHWZQCKK-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.15
Rot. Bonds9

About N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide

N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide (PubChem CID 24830881) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide
PubChem CID24830881
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC NameN-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide
SMILESCN1CCN(CCCOc2cccc(CC(=O)Nc3cc(-c4ccnc(F)c4)cs3)c2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-29-9-11-30(12-10-29)8-3-13-32-22-5-2-4-19(14-22)15-24(31)28-25-17-21(18-33-25)20-6-7-27-23(26)16-20/h2,4-7,14,16-18H,3,8-13,15H2,1H3,(H,28,31)
InChIKeyXKGWHOMHWZQCKK-UHFFFAOYSA-N
XLogP4.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?
The IUPAC name of N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide (CID 24830881) is N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?
The canonical SMILES for N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide is CN1CCN(CCCOc2cccc(CC(=O)Nc3cc(-c4ccnc(F)c4)cs3)c2)CC1.
What is the InChIKey of N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?
The InChIKey is XKGWHOMHWZQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-29-9-11-30(12-10-29)8-3-13-32-22-5-2-4-19(14-22)15-24(31)28-25-17-21(18-33-25)20-6-7-27-23(26)16-20/h2,4-7,14,16-18H,3,8-13,15H2,1H3,(H,28,31).
What are the key properties of N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?
N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide is sourced from PubChem (CID 24830881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).