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

C24H26N6O2S — CID 71765170

IUPAC1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(C)(C)C)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H26N6O2S/c1-5-25-22(32)30-23-29-18-11-14(10-16(19(18)33-23)17-8-6-7-9-26-17)15-12-27-21(28-13-15)20(31)24(2,3)4/h6-13,20,31H,5H2,1-4H3,(H2,25,29,30,32)
InChIKeyQVGAPXNTEONFMP-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.04
Rot. Bonds5

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

1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765170) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71765170
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(C)(C)C)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H26N6O2S/c1-5-25-22(32)30-23-29-18-11-14(10-16(19(18)33-23)17-8-6-7-9-26-17)15-12-27-21(28-13-15)20(31)24(2,3)4/h6-13,20,31H,5H2,1-4H3,(H2,25,29,30,32)
InChIKeyQVGAPXNTEONFMP-UHFFFAOYSA-N
XLogP5.04
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765170) is 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)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-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(C)(C)C)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is QVGAPXNTEONFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-5-25-22(32)30-23-29-18-11-14(10-16(19(18)33-23)17-8-6-7-9-26-17)15-12-27-21(28-13-15)20(31)24(2,3)4/h6-13,20,31H,5H2,1-4H3,(H2,25,29,30,32).
What are the key properties of 1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 462.58 g/mol, XLogP of 5.04, 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-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).