ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate

C22H25N5O3S — CID 95073065

IUPACethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)N1CCN(c2nc3cccnc3s2)CC1)c1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-2-30-19(28)15-18(16-7-4-3-5-8-16)24-21(29)26-11-13-27(14-12-26)22-25-17-9-6-10-23-20(17)31-22/h3-10,18H,2,11-15H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyFTLGRNNXXCHVKU-SFHVURJKSA-N
MW439.54 g/mol
LogP3.22
Rot. Bonds6

About ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate

ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate (PubChem CID 95073065) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
PubChem CID95073065
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Nameethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)N1CCN(c2nc3cccnc3s2)CC1)c1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-2-30-19(28)15-18(16-7-4-3-5-8-16)24-21(29)26-11-13-27(14-12-26)22-25-17-9-6-10-23-20(17)31-22/h3-10,18H,2,11-15H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyFTLGRNNXXCHVKU-SFHVURJKSA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate (CID 95073065) is ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)N1CCN(c2nc3cccnc3s2)CC1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate?
The InChIKey is FTLGRNNXXCHVKU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-2-30-19(28)15-18(16-7-4-3-5-8-16)24-21(29)26-11-13-27(14-12-26)22-25-17-9-6-10-23-20(17)31-22/h3-10,18H,2,11-15H2,1H3,(H,24,29)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate?
ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate has a molecular weight of 439.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 95073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).