N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

C24H28FN3O2S — CID 53248258

IUPACN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H28FN3O2S/c1-30-21-8-4-3-7-20(21)28-14-12-27(13-15-28)17-19(25)10-11-26-24(29)23-16-18-6-2-5-9-22(18)31-23/h2-9,16,19H,10-15,17H2,1H3,(H,26,29)
InChIKeyDSOWHOSHPUSGFM-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.19
Rot. Bonds8

About N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (PubChem CID 53248258) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
PubChem CID53248258
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC NameN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C24H28FN3O2S/c1-30-21-8-4-3-7-20(21)28-14-12-27(13-15-28)17-19(25)10-11-26-24(29)23-16-18-6-2-5-9-22(18)31-23/h2-9,16,19H,10-15,17H2,1H3,(H,26,29)
InChIKeyDSOWHOSHPUSGFM-UHFFFAOYSA-N
XLogP4.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (CID 53248258) is N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DSOWHOSHPUSGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S/c1-30-21-8-4-3-7-20(21)28-14-12-27(13-15-28)17-19(25)10-11-26-24(29)23-16-18-6-2-5-9-22(18)31-23/h2-9,16,19H,10-15,17H2,1H3,(H,26,29).
What are the key properties of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide has a molecular weight of 441.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53248258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).