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

C19H24N6O2S — CID 9445601

IUPAC2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24N6O2S/c1-12(24-8-10-25(11-9-24)19-21-6-3-7-22-19)17(27)23-18-15(16(20)26)13-4-2-5-14(13)28-18/h3,6-7,12H,2,4-5,8-11H2,1H3,(H2,20,26)(H,23,27)/t12-/m0/s1
InChIKeyDMDUTKXRFLFGCJ-LBPRGKRZSA-N
MW400.51 g/mol
LogP1.27
Rot. Bonds5

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

2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 9445601) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID9445601
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24N6O2S/c1-12(24-8-10-25(11-9-24)19-21-6-3-7-22-19)17(27)23-18-15(16(20)26)13-4-2-5-14(13)28-18/h3,6-7,12H,2,4-5,8-11H2,1H3,(H2,20,26)(H,23,27)/t12-/m0/s1
InChIKeyDMDUTKXRFLFGCJ-LBPRGKRZSA-N
XLogP1.27
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
2-[[(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9430918
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-[[(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-[[(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
2-[[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17390390
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 9445601) is 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-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(c2ncccn2)CC1.
What is the InChIKey of 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is DMDUTKXRFLFGCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-12(24-8-10-25(11-9-24)19-21-6-3-7-22-19)17(27)23-18-15(16(20)26)13-4-2-5-14(13)28-18/h3,6-7,12H,2,4-5,8-11H2,1H3,(H2,20,26)(H,23,27)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 9445601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).