N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide

C20H28FN3O2S — CID 18980217

IUPACN-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)NCCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C20H28FN3O2S/c1-20(2,26)19(25)22-7-3-4-8-23-9-11-24(12-10-23)17-14-27-18-13-15(21)5-6-16(17)18/h5-6,13-14,26H,3-4,7-12H2,1-2H3,(H,22,25)
InChIKeyXEJDJDFBCJZNHO-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.83
Rot. Bonds7

About N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide

N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide (PubChem CID 18980217) has the molecular formula C20H28FN3O2S and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide
PubChem CID18980217
Molecular FormulaC20H28FN3O2S
Molecular Weight393.53 g/mol
Exact Mass393.19
IUPAC NameN-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)NCCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C20H28FN3O2S/c1-20(2,26)19(25)22-7-3-4-8-23-9-11-24(12-10-23)17-14-27-18-13-15(21)5-6-16(17)18/h5-6,13-14,26H,3-4,7-12H2,1-2H3,(H,22,25)
InChIKeyXEJDJDFBCJZNHO-UHFFFAOYSA-N
XLogP2.83
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide (CID 18980217) is N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)NCCCCN1CCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is XEJDJDFBCJZNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S/c1-20(2,26)19(25)22-7-3-4-8-23-9-11-24(12-10-23)17-14-27-18-13-15(21)5-6-16(17)18/h5-6,13-14,26H,3-4,7-12H2,1-2H3,(H,22,25).
What are the key properties of N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide?
N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 393.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 18980217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).