N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide

C31H34FN3OS+2 — CID 3461767

IUPACN-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc(C(c2ccccc2F)[NH+]2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C31H32FN3OS/c1-2-25-21-27(31(37-25)33-30(36)24-13-7-4-8-14-24)29(26-15-9-10-16-28(26)32)35-19-17-34(18-20-35)22-23-11-5-3-6-12-23/h3-16,21,29H,2,17-20,22H2,1H3,(H,33,36)/p+2
InChIKeyDRXSPALBLUUUFL-UHFFFAOYSA-P
MW515.70 g/mol
LogP3.77
Rot. Bonds8

About N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide

N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 3461767) has the molecular formula C31H34FN3OS+2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID3461767
Molecular FormulaC31H34FN3OS+2
Molecular Weight515.70 g/mol
Exact Mass515.24
IUPAC NameN-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc(C(c2ccccc2F)[NH+]2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C31H32FN3OS/c1-2-25-21-27(31(37-25)33-30(36)24-13-7-4-8-14-24)29(26-15-9-10-16-28(26)32)35-19-17-34(18-20-35)22-23-11-5-3-6-12-23/h3-16,21,29H,2,17-20,22H2,1H3,(H,33,36)/p+2
InChIKeyDRXSPALBLUUUFL-UHFFFAOYSA-P
XLogP3.77
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 2062560
N-[5-ethyl-3-[(2-fluorophenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 46740829
N-[5-ethyl-3-[(S)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480178
N-[5-ethyl-3-[(R)-(2-fluorophenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480177
N-[5-ethyl-3-[(2-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]furan-2-carboxamide
CID 46740831
N-[3-[(R)-(2-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 6973185
N-[5-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 46740494
N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 6972774
N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 3314654
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 93064873
5-ethyl-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 876996
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
CID 2142270

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide (CID 3461767) is N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc(C(c2ccccc2F)[NH+]2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is DRXSPALBLUUUFL-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H32FN3OS/c1-2-25-21-27(31(37-25)33-30(36)24-13-7-4-8-14-24)29(26-15-9-10-16-28(26)32)35-19-17-34(18-20-35)22-23-11-5-3-6-12-23/h3-16,21,29H,2,17-20,22H2,1H3,(H,33,36)/p+2.
What are the key properties of N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 515.70 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 3461767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).