N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide

C24H28FN3O3S — CID 19738074

IUPACN-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1OCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C24H28FN3O3S/c1-17(29)26-19-5-7-22(30-2)23(15-19)31-13-3-8-27-9-11-28(12-10-27)21-16-32-24-14-18(25)4-6-20(21)24/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,29)
InChIKeyONPZWFGDOBADET-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.60
Rot. Bonds8

About N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide

N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide (PubChem CID 19738074) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide
PubChem CID19738074
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC NameN-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1OCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C24H28FN3O3S/c1-17(29)26-19-5-7-22(30-2)23(15-19)31-13-3-8-27-9-11-28(12-10-27)21-16-32-24-14-18(25)4-6-20(21)24/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,29)
InChIKeyONPZWFGDOBADET-UHFFFAOYSA-N
XLogP4.60
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.60
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 N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide (CID 19738074) is N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide is COc1ccc(NC(C)=O)cc1OCCCN1CCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide?
The InChIKey is ONPZWFGDOBADET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-17(29)26-19-5-7-22(30-2)23(15-19)31-13-3-8-27-9-11-28(12-10-27)21-16-32-24-14-18(25)4-6-20(21)24/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide?
N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 19738074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).