ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate

C23H26N6O5S — CID 51661228

IUPACethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@H](C(=O)NC)C3)sc2c1=O
InChIInChI=1S/C23H26N6O5S/c1-3-34-22(33)15-8-4-5-9-16(15)26-17(30)12-29-13-25-19-18(21(29)32)35-23(27-19)28-10-6-7-14(11-28)20(31)24-2/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3,(H,24,31)(H,26,30)/t14-/m0/s1
InChIKeyQOZXNECHADFGHU-AWEZNQCLSA-N
MW498.57 g/mol
LogP1.63
Rot. Bonds7

About ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate (PubChem CID 51661228) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
PubChem CID51661228
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Nameethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@H](C(=O)NC)C3)sc2c1=O
InChIInChI=1S/C23H26N6O5S/c1-3-34-22(33)15-8-4-5-9-16(15)26-17(30)12-29-13-25-19-18(21(29)32)35-23(27-19)28-10-6-7-14(11-28)20(31)24-2/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3,(H,24,31)(H,26,30)/t14-/m0/s1
InChIKeyQOZXNECHADFGHU-AWEZNQCLSA-N
XLogP1.63
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate (CID 51661228) is ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@H](C(=O)NC)C3)sc2c1=O.
What is the InChIKey of ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
The InChIKey is QOZXNECHADFGHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-3-34-22(33)15-8-4-5-9-16(15)26-17(30)12-29-13-25-19-18(21(29)32)35-23(27-19)28-10-6-7-14(11-28)20(31)24-2/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3,(H,24,31)(H,26,30)/t14-/m0/s1.
What are the key properties of ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate has a molecular weight of 498.57 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[(3S)-3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate is sourced from PubChem (CID 51661228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).