N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C21H26FN3OS — CID 1033407

IUPACN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C21H26FN3OS/c1-15(26)23-21-19(18-4-2-3-5-20(18)27-21)14-24-10-12-25(13-11-24)17-8-6-16(22)7-9-17/h6-9H,2-5,10-14H2,1H3,(H,23,26)
InChIKeyJYHAMVSBYCEZJP-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.05
Rot. Bonds4

About N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 1033407) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID1033407
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC NameN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C21H26FN3OS/c1-15(26)23-21-19(18-4-2-3-5-20(18)27-21)14-24-10-12-25(13-11-24)17-8-6-16(22)7-9-17/h6-9H,2-5,10-14H2,1H3,(H,23,26)
InChIKeyJYHAMVSBYCEZJP-UHFFFAOYSA-N
XLogP4.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 1033407) is N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is JYHAMVSBYCEZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-15(26)23-21-19(18-4-2-3-5-20(18)27-21)14-24-10-12-25(13-11-24)17-8-6-16(22)7-9-17/h6-9H,2-5,10-14H2,1H3,(H,23,26).
What are the key properties of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 387.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 1033407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).