1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C21H26N6O4S — CID 72713520

IUPAC1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(N[C@H]3CCOC3)nc2s1
InChIInChI=1S/C21H26N6O4S/c1-3-22-20(29)26-21-24-16-11-15(13-4-6-27(7-9-30-2)17(28)10-13)18(25-19(16)32-21)23-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)/t14-/m0/s1
InChIKeyBQWMHHFWBYWCQI-AWEZNQCLSA-N
MW458.54 g/mol
LogP2.51
Rot. Bonds8

About 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 72713520) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID72713520
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(N[C@H]3CCOC3)nc2s1
InChIInChI=1S/C21H26N6O4S/c1-3-22-20(29)26-21-24-16-11-15(13-4-6-27(7-9-30-2)17(28)10-13)18(25-19(16)32-21)23-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)/t14-/m0/s1
InChIKeyBQWMHHFWBYWCQI-AWEZNQCLSA-N
XLogP2.51
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 72713520) is 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(N[C@H]3CCOC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is BQWMHHFWBYWCQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-3-22-20(29)26-21-24-16-11-15(13-4-6-27(7-9-30-2)17(28)10-13)18(25-19(16)32-21)23-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 458.54 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 72713520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).