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

C23H24N6O2S — CID 71765171

IUPAC1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCCC(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1
InChIInChI=1S/C23H24N6O2S/c1-3-7-19(30)21-26-12-15(13-27-21)14-10-16(17-8-5-6-9-25-17)20-18(11-14)28-23(32-20)29-22(31)24-4-2/h5-6,8-13,19,30H,3-4,7H2,1-2H3,(H2,24,28,29,31)
InChIKeyNCZLPTIUGGTUBA-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.79
Rot. Bonds7

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

1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765171) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID71765171
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCCC(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1
InChIInChI=1S/C23H24N6O2S/c1-3-7-19(30)21-26-12-15(13-27-21)14-10-16(17-8-5-6-9-25-17)20-18(11-14)28-23(32-20)29-22(31)24-4-2/h5-6,8-13,19,30H,3-4,7H2,1-2H3,(H2,24,28,29,31)
InChIKeyNCZLPTIUGGTUBA-UHFFFAOYSA-N
XLogP4.79
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.79
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-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765171) is 1-ethyl-3-[5-[2-(1-hydroxybutyl)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-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCCC(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1.
What is the InChIKey of 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is NCZLPTIUGGTUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-7-19(30)21-26-12-15(13-27-21)14-10-16(17-8-5-6-9-25-17)20-18(11-14)28-23(32-20)29-22(31)24-4-2/h5-6,8-13,19,30H,3-4,7H2,1-2H3,(H2,24,28,29,31).
What are the key properties of 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 448.55 g/mol, XLogP of 4.79, 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-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).