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

C25H29FN4OS — CID 26344146

IUPACN-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(N2CCC(NCc3nccs3)CC2)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C25H29FN4OS/c26-21-3-1-2-19(16-21)8-11-27-24(31)17-20-4-6-23(7-5-20)30-13-9-22(10-14-30)29-18-25-28-12-15-32-25/h1-7,12,15-16,22,29H,8-11,13-14,17-18H2,(H,27,31)
InChIKeyVVGNCIOLVAYCKQ-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.94
Rot. Bonds9

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

N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide (PubChem CID 26344146) has the molecular formula C25H29FN4OS and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide
PubChem CID26344146
Molecular FormulaC25H29FN4OS
Molecular Weight452.60 g/mol
Exact Mass452.20
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(N2CCC(NCc3nccs3)CC2)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C25H29FN4OS/c26-21-3-1-2-19(16-21)8-11-27-24(31)17-20-4-6-23(7-5-20)30-13-9-22(10-14-30)29-18-25-28-12-15-32-25/h1-7,12,15-16,22,29H,8-11,13-14,17-18H2,(H,27,31)
InChIKeyVVGNCIOLVAYCKQ-UHFFFAOYSA-N
XLogP3.94
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.94
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-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide (CID 26344146) is N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide is O=C(Cc1ccc(N2CCC(NCc3nccs3)CC2)cc1)NCCc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide?
The InChIKey is VVGNCIOLVAYCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4OS/c26-21-3-1-2-19(16-21)8-11-27-24(31)17-20-4-6-23(7-5-20)30-13-9-22(10-14-30)29-18-25-28-12-15-32-25/h1-7,12,15-16,22,29H,8-11,13-14,17-18H2,(H,27,31).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide?
N-[2-(3-fluorophenyl)ethyl]-2-[4-[4-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide has a molecular weight of 452.60 g/mol, XLogP of 3.94, 9 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-(1,3-thiazol-2-ylmethylamino)piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 26344146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).