2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C21H25ClN4O2S — CID 46630996

IUPAC2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-13(25-8-10-26(11-9-25)15-5-2-4-14(22)12-15)20(28)24-21-18(19(23)27)16-6-3-7-17(16)29-21/h2,4-5,12-13H,3,6-11H2,1H3,(H2,23,27)(H,24,28)
InChIKeyAFPVMJXONJQXIX-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 46630996) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID46630996
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-13(25-8-10-26(11-9-25)15-5-2-4-14(22)12-15)20(28)24-21-18(19(23)27)16-6-3-7-17(16)29-21/h2,4-5,12-13H,3,6-11H2,1H3,(H2,23,27)(H,24,28)
InChIKeyAFPVMJXONJQXIX-UHFFFAOYSA-N
XLogP3.14
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9445601
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24506758
2-[[(2S)-2-(4-methylpiperidin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9444091
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-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 30625921
2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1293750
2-[[(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9430918
(2S)-N-(5-chloro-2-methylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 9442745
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 51168008
2-[[(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41155014
2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9431517

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 46630996) is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is AFPVMJXONJQXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-13(25-8-10-26(11-9-25)15-5-2-4-14(22)12-15)20(28)24-21-18(19(23)27)16-6-3-7-17(16)29-21/h2,4-5,12-13H,3,6-11H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 46630996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).