4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide

C24H25FN3O3S+ — CID 6958432

IUPAC4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
SMILESO=C(Nc1sc2c(c1C[NH+]1CCN(C(=O)c3ccco3)CC1)CCC2)c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O3S/c25-17-8-6-16(7-9-17)22(29)26-23-19(18-3-1-5-21(18)32-23)15-27-10-12-28(13-11-27)24(30)20-4-2-14-31-20/h2,4,6-9,14H,1,3,5,10-13,15H2,(H,26,29)/p+1
InChIKeyBQJXGYKVFRPHBX-UHFFFAOYSA-O
MW454.55 g/mol
LogP2.76
Rot. Bonds5

About 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide

4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide (PubChem CID 6958432) has the molecular formula C24H25FN3O3S+ and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
PubChem CID6958432
Molecular FormulaC24H25FN3O3S+
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
SMILESO=C(Nc1sc2c(c1C[NH+]1CCN(C(=O)c3ccco3)CC1)CCC2)c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O3S/c25-17-8-6-16(7-9-17)22(29)26-23-19(18-3-1-5-21(18)32-23)15-27-10-12-28(13-11-27)24(30)20-4-2-14-31-20/h2,4,6-9,14H,1,3,5,10-13,15H2,(H,26,29)/p+1
InChIKeyBQJXGYKVFRPHBX-UHFFFAOYSA-O
XLogP2.76
TPSA66.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[3-(piperidin-1-ium-1-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 3460783
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 8932644
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2463960
N-(2,4-difluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 3688257
4-fluoro-N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]benzamide
CID 16947196
(2R)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431809
N-(2-chloro-4-fluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932693
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2441167
2-(4-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004654
ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate
CID 46740263
N-[(1S)-1-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 42558382

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide (CID 6958432) is 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide is O=C(Nc1sc2c(c1C[NH+]1CCN(C(=O)c3ccco3)CC1)CCC2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide?
The InChIKey is BQJXGYKVFRPHBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24FN3O3S/c25-17-8-6-16(7-9-17)22(29)26-23-19(18-3-1-5-21(18)32-23)15-27-10-12-28(13-11-27)24(30)20-4-2-14-31-20/h2,4,6-9,14H,1,3,5,10-13,15H2,(H,26,29)/p+1.
What are the key properties of 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide?
4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide is sourced from PubChem (CID 6958432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).