1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C22H22N6O2S — CID 71726538

IUPAC1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H22N6O2S/c1-4-23-20(29)28-21-27-17-10-13(14-11-25-19(26-12-14)22(2,3)30)9-15(18(17)31-21)16-7-5-6-8-24-16/h5-12,30H,4H2,1-3H3,(H2,23,27,28,29)
InChIKeyPURGVDYZNHSRDF-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.18
Rot. Bonds5

About 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71726538) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71726538
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H22N6O2S/c1-4-23-20(29)28-21-27-17-10-13(14-11-25-19(26-12-14)22(2,3)30)9-15(18(17)31-21)16-7-5-6-8-24-16/h5-12,30H,4H2,1-3H3,(H2,23,27,28,29)
InChIKeyPURGVDYZNHSRDF-UHFFFAOYSA-N
XLogP4.18
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71726538) is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is PURGVDYZNHSRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-4-23-20(29)28-21-27-17-10-13(14-11-25-19(26-12-14)22(2,3)30)9-15(18(17)31-21)16-7-5-6-8-24-16/h5-12,30H,4H2,1-3H3,(H2,23,27,28,29).
What are the key properties of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 434.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71726538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).