N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide

C30H31FN3OS+ — CID 2062560

IUPACN-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C30H30FN3OS/c1-2-26-21-27(30(36-26)32-29(35)23-9-5-3-6-10-23)28(22-13-15-24(31)16-14-22)34-19-17-33(18-20-34)25-11-7-4-8-12-25/h3-16,21,28H,2,17-20H2,1H3,(H,32,35)/p+1/t28-/m1/s1
InChIKeyLTQQVIZLLYZEGV-MUUNZHRXSA-O
MW500.66 g/mol
LogP5.20
Rot. Bonds7

About N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide

N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide (PubChem CID 2062560) has the molecular formula C30H31FN3OS+ and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
PubChem CID2062560
Molecular FormulaC30H31FN3OS+
Molecular Weight500.66 g/mol
Exact Mass500.22
IUPAC NameN-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C30H30FN3OS/c1-2-26-21-27(30(36-26)32-29(35)23-9-5-3-6-10-23)28(22-13-15-24(31)16-14-22)34-19-17-33(18-20-34)25-11-7-4-8-12-25/h3-16,21,28H,2,17-20H2,1H3,(H,32,35)/p+1/t28-/m1/s1
InChIKeyLTQQVIZLLYZEGV-MUUNZHRXSA-O
XLogP5.20
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide with MolForge

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Related Compounds

N-[3-[(S)-(4-ethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 2062540
N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ium-1-ylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 2062600
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
CID 2142270
N-[3-[(R)-(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 42504511
N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 3461767
N-[5-ethyl-3-[(S)-morpholin-4-yl-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]benzamide
CID 1416890
N-[5-ethyl-3-[(4-methoxyphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]benzamide
CID 3542310
N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 55905431
N-[5-ethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]benzamide
CID 35140651
N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1416884
N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 6972774
ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 1416904

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide (CID 2062560) is N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide is CCc1cc([C@@H](c2ccc(F)cc2)[NH+]2CCN(c3ccccc3)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The InChIKey is LTQQVIZLLYZEGV-MUUNZHRXSA-O. The full InChI is InChI=1S/C30H30FN3OS/c1-2-26-21-27(30(36-26)32-29(35)23-9-5-3-6-10-23)28(22-13-15-24(31)16-14-22)34-19-17-33(18-20-34)25-11-7-4-8-12-25/h3-16,21,28H,2,17-20H2,1H3,(H,32,35)/p+1/t28-/m1/s1.
What are the key properties of N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide has a molecular weight of 500.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 2062560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).