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

C22H22N6O2S — CID 71765169

IUPAC1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)CC)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H22N6O2S/c1-3-18(29)20-25-11-14(12-26-20)13-9-15(16-7-5-6-8-24-16)19-17(10-13)27-22(31-19)28-21(30)23-4-2/h5-12,18,29H,3-4H2,1-2H3,(H2,23,27,28,30)
InChIKeyYRSSUWUAPGRZQK-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.40
Rot. Bonds6

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

1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765169) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71765169
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)CC)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H22N6O2S/c1-3-18(29)20-25-11-14(12-26-20)13-9-15(16-7-5-6-8-24-16)19-17(10-13)27-22(31-19)28-21(30)23-4-2/h5-12,18,29H,3-4H2,1-2H3,(H2,23,27,28,30)
InChIKeyYRSSUWUAPGRZQK-UHFFFAOYSA-N
XLogP4.40
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.40
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-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765169) is 1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CC)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is YRSSUWUAPGRZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-3-18(29)20-25-11-14(12-26-20)13-9-15(16-7-5-6-8-24-16)19-17(10-13)27-22(31-19)28-21(30)23-4-2/h5-12,18,29H,3-4H2,1-2H3,(H2,23,27,28,30).
What are the key properties of 1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 434.53 g/mol, XLogP of 4.40, 6 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-(1-hydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).