N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide

C27H33FN4OS — CID 45225204

IUPACN-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide
SMILESCC(Cc1cncs1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C27H33FN4OS/c1-20(15-26-18-29-19-34-26)31-24-10-13-32(14-11-24)25-7-5-22(6-8-25)17-27(33)30-12-9-21-3-2-4-23(28)16-21/h2-8,16,18-20,24,31H,9-15,17H2,1H3,(H,30,33)
InChIKeyBKGNKHVYYSOXES-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.37
Rot. Bonds10

About N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide

N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide (PubChem CID 45225204) has the molecular formula C27H33FN4OS and a molecular weight of 480.65 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide
PubChem CID45225204
Molecular FormulaC27H33FN4OS
Molecular Weight480.65 g/mol
Exact Mass480.24
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide
SMILESCC(Cc1cncs1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C27H33FN4OS/c1-20(15-26-18-29-19-34-26)31-24-10-13-32(14-11-24)25-7-5-22(6-8-25)17-27(33)30-12-9-21-3-2-4-23(28)16-21/h2-8,16,18-20,24,31H,9-15,17H2,1H3,(H,30,33)
InChIKeyBKGNKHVYYSOXES-UHFFFAOYSA-N
XLogP4.37
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide (CID 45225204) is N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide is CC(Cc1cncs1)NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide?
The InChIKey is BKGNKHVYYSOXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4OS/c1-20(15-26-18-29-19-34-26)31-24-10-13-32(14-11-24)25-7-5-22(6-8-25)17-27(33)30-12-9-21-3-2-4-23(28)16-21/h2-8,16,18-20,24,31H,9-15,17H2,1H3,(H,30,33).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide?
N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide has a molecular weight of 480.65 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-[1-(1,3-thiazol-5-yl)propan-2-ylamino]piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 45225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).