2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H28FN5O3S — CID 30625921

IUPAC2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H28FN5O3S/c1-14(22(32)27-23-20(21(25)31)17-6-3-7-18(17)33-23)29-10-8-28(9-11-29)13-19(30)26-16-5-2-4-15(24)12-16/h2,4-5,12,14H,3,6-11,13H2,1H3,(H2,25,31)(H,26,30)(H,27,32)/t14-/m0/s1
InChIKeyWGBYNNAIXWYLJQ-AWEZNQCLSA-N
MW473.57 g/mol
LogP2.06
Rot. Bonds7

About 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 30625921) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID30625921
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H28FN5O3S/c1-14(22(32)27-23-20(21(25)31)17-6-3-7-18(17)33-23)29-10-8-28(9-11-29)13-19(30)26-16-5-2-4-15(24)12-16/h2,4-5,12,14H,3,6-11,13H2,1H3,(H2,25,31)(H,26,30)(H,27,32)/t14-/m0/s1
InChIKeyWGBYNNAIXWYLJQ-AWEZNQCLSA-N
XLogP2.06
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 30625931
2-[[(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 31043635
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55841889
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 46630996
2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9445601
2-[[(2S)-2-(4-methylpiperidin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9444091
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24506758
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11931772
ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55842152
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 30625921) is 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is WGBYNNAIXWYLJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-14(22(32)27-23-20(21(25)31)17-6-3-7-18(17)33-23)29-10-8-28(9-11-29)13-19(30)26-16-5-2-4-15(24)12-16/h2,4-5,12,14H,3,6-11,13H2,1H3,(H2,25,31)(H,26,30)(H,27,32)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 30625921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).