1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C27H31N7O3S — CID 71765337

IUPAC1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(C)(O)C4)ccn3)c2s1
InChIInChI=1S/C27H31N7O3S/c1-5-28-24(35)33-25-32-21-10-17(18-11-30-23(31-12-18)26(2,3)36)9-19(22(21)38-25)20-8-16(6-7-29-20)13-34-14-27(4,37)15-34/h6-12,36-37H,5,13-15H2,1-4H3,(H2,28,32,33,35)
InChIKeyFBSYYAXYECNZST-UHFFFAOYSA-N
MW533.66 g/mol
LogP3.75
Rot. Bonds7

About 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 71765337) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID71765337
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Name1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(C)(O)C4)ccn3)c2s1
InChIInChI=1S/C27H31N7O3S/c1-5-28-24(35)33-25-32-21-10-17(18-11-30-23(31-12-18)26(2,3)36)9-19(22(21)38-25)20-8-16(6-7-29-20)13-34-14-27(4,37)15-34/h6-12,36-37H,5,13-15H2,1-4H3,(H2,28,32,33,35)
InChIKeyFBSYYAXYECNZST-UHFFFAOYSA-N
XLogP3.75
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 71765337) is 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(C)(O)C4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is FBSYYAXYECNZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-5-28-24(35)33-25-32-21-10-17(18-11-30-23(31-12-18)26(2,3)36)9-19(22(21)38-25)20-8-16(6-7-29-20)13-34-14-27(4,37)15-34/h6-12,36-37H,5,13-15H2,1-4H3,(H2,28,32,33,35).
What are the key properties of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 533.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).