N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide

C26H30FN3O2S — CID 4106822

IUPACN-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C(c2cccc(F)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C26H30FN3O2S/c1-2-22-18-23(26(33-22)28-25(32)19-7-4-3-5-8-19)24(20-9-6-10-21(27)17-20)30-13-11-29(12-14-30)15-16-31/h3-10,17-18,24,31H,2,11-16H2,1H3,(H,28,32)
InChIKeyZMPMBLFBCHYUHG-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.40
Rot. Bonds8

About N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide

N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide (PubChem CID 4106822) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
PubChem CID4106822
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC NameN-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C(c2cccc(F)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C26H30FN3O2S/c1-2-22-18-23(26(33-22)28-25(32)19-7-4-3-5-8-19)24(20-9-6-10-21(27)17-20)30-13-11-29(12-14-30)15-16-31/h3-10,17-18,24,31H,2,11-16H2,1H3,(H,28,32)
InChIKeyZMPMBLFBCHYUHG-UHFFFAOYSA-N
XLogP4.40
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide (CID 4106822) is N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide is CCc1cc(C(c2cccc(F)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide?
The InChIKey is ZMPMBLFBCHYUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-2-22-18-23(26(33-22)28-25(32)19-7-4-3-5-8-19)24(20-9-6-10-21(27)17-20)30-13-11-29(12-14-30)15-16-31/h3-10,17-18,24,31H,2,11-16H2,1H3,(H,28,32).
What are the key properties of N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide?
N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 4106822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).