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

C24H26N6O2S — CID 71765973

IUPAC1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)(CC)CC)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H26N6O2S/c1-4-24(32,5-2)21-27-13-16(14-28-21)15-11-17(18-9-7-8-10-26-18)20-19(12-15)29-23(33-20)30-22(31)25-6-3/h7-14,32H,4-6H2,1-3H3,(H2,25,29,30,31)
InChIKeyDEYOAOPAAYAYCE-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.96
Rot. Bonds7

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

1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765973) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71765973
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)(CC)CC)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H26N6O2S/c1-4-24(32,5-2)21-27-13-16(14-28-21)15-11-17(18-9-7-8-10-26-18)20-19(12-15)29-23(33-20)30-22(31)25-6-3/h7-14,32H,4-6H2,1-3H3,(H2,25,29,30,31)
InChIKeyDEYOAOPAAYAYCE-UHFFFAOYSA-N
XLogP4.96
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.96
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-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765973) is 1-ethyl-3-[5-[2-(3-hydroxypentan-3-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-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)(CC)CC)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is DEYOAOPAAYAYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-4-24(32,5-2)21-27-13-16(14-28-21)15-11-17(18-9-7-8-10-26-18)20-19(12-15)29-23(33-20)30-22(31)25-6-3/h7-14,32H,4-6H2,1-3H3,(H2,25,29,30,31).
What are the key properties of 1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 462.58 g/mol, XLogP of 4.96, 7 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-(3-hydroxypentan-3-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).