1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea

C20H19F2N5O4S2 — CID 89034549

IUPAC1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCC(=O)N4CC(F)(F)C4)sc3c2)c1
InChIInChI=1S/C20H19F2N5O4S2/c1-33(30,31)14-6-13(8-23-9-14)12-2-3-15-16(7-12)32-19(25-15)26-18(29)24-5-4-17(28)27-10-20(21,22)11-27/h2-3,6-9H,4-5,10-11H2,1H3,(H2,24,25,26,29)
InChIKeyVZNWXPMZDPDPQQ-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.75
Rot. Bonds6

About 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea

1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 89034549) has the molecular formula C20H19F2N5O4S2 and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
PubChem CID89034549
Molecular FormulaC20H19F2N5O4S2
Molecular Weight495.53 g/mol
Exact Mass495.08
IUPAC Name1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCC(=O)N4CC(F)(F)C4)sc3c2)c1
InChIInChI=1S/C20H19F2N5O4S2/c1-33(30,31)14-6-13(8-23-9-14)12-2-3-15-16(7-12)32-19(25-15)26-18(29)24-5-4-17(28)27-10-20(21,22)11-27/h2-3,6-9H,4-5,10-11H2,1H3,(H2,24,25,26,29)
InChIKeyVZNWXPMZDPDPQQ-UHFFFAOYSA-N
XLogP2.75
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (CID 89034549) is 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is CS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCC(=O)N4CC(F)(F)C4)sc3c2)c1.
What is the InChIKey of 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is VZNWXPMZDPDPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O4S2/c1-33(30,31)14-6-13(8-23-9-14)12-2-3-15-16(7-12)32-19(25-15)26-18(29)24-5-4-17(28)27-10-20(21,22)11-27/h2-3,6-9H,4-5,10-11H2,1H3,(H2,24,25,26,29).
What are the key properties of 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea?
1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 495.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-3-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 89034549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).