1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C18H25N5O4S — CID 59352862

IUPAC1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(N3CCC(O)C3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C18H25N5O4S/c1-2-19-17(25)22-18-20-13-7-14(23-5-3-12(24)8-23)15(21-16(13)28-18)27-10-11-4-6-26-9-11/h7,11-12,24H,2-6,8-10H2,1H3,(H2,19,20,22,25)
InChIKeyVNZFYEUABADCSR-UHFFFAOYSA-N
MW407.50 g/mol
LogP1.82
Rot. Bonds6

About 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 59352862) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID59352862
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(N3CCC(O)C3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C18H25N5O4S/c1-2-19-17(25)22-18-20-13-7-14(23-5-3-12(24)8-23)15(21-16(13)28-18)27-10-11-4-6-26-9-11/h7,11-12,24H,2-6,8-10H2,1H3,(H2,19,20,22,25)
InChIKeyVNZFYEUABADCSR-UHFFFAOYSA-N
XLogP1.82
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 59352862) is 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(N3CCC(O)C3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is VNZFYEUABADCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-2-19-17(25)22-18-20-13-7-14(23-5-3-12(24)8-23)15(21-16(13)28-18)27-10-11-4-6-26-9-11/h7,11-12,24H,2-6,8-10H2,1H3,(H2,19,20,22,25).
What are the key properties of 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 407.50 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 59352862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).