2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C21H26FN4O2S+ — CID 9431517

IUPAC2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O2S/c1-13(25-9-11-26(12-10-25)15-7-5-14(22)6-8-15)20(28)24-21-18(19(23)27)16-3-2-4-17(16)29-21/h5-8,13H,2-4,9-12H2,1H3,(H2,23,27)(H,24,28)/p+1/t13-/m1/s1
InChIKeyXFXNRUOZOFAKCG-CYBMUJFWSA-O
MW417.53 g/mol
LogP1.21
Rot. Bonds5

About 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 9431517) has the molecular formula C21H26FN4O2S+ and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID9431517
Molecular FormulaC21H26FN4O2S+
Molecular Weight417.53 g/mol
Exact Mass417.18
IUPAC Name2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O2S/c1-13(25-9-11-26(12-10-25)15-7-5-14(22)6-8-15)20(28)24-21-18(19(23)27)16-3-2-4-17(16)29-21/h5-8,13H,2-4,9-12H2,1H3,(H2,23,27)(H,24,28)/p+1/t13-/m1/s1
InChIKeyXFXNRUOZOFAKCG-CYBMUJFWSA-O
XLogP1.21
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431210
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248432
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9249138
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 46630996
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444766
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110502540
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
2-[[(2S)-2-(4-methylpiperidin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9444091

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 9431517) is 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is XFXNRUOZOFAKCG-CYBMUJFWSA-O. The full InChI is InChI=1S/C21H25FN4O2S/c1-13(25-9-11-26(12-10-25)15-7-5-14(22)6-8-15)20(28)24-21-18(19(23)27)16-3-2-4-17(16)29-21/h5-8,13H,2-4,9-12H2,1H3,(H2,23,27)(H,24,28)/p+1/t13-/m1/s1.
What are the key properties of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 9431517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).