[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone

C18H16N4OS — CID 127486598

IUPAC[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone
SMILESO=C(c1ccnc(C2CC2)n1)N1CC(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H16N4OS/c23-18(14-7-8-19-16(20-14)11-5-6-11)22-9-12(10-22)17-21-13-3-1-2-4-15(13)24-17/h1-4,7-8,11-12H,5-6,9-10H2
InChIKeySSVQFDVCMIMNNJ-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.20
Rot. Bonds3

About [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone

[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone (PubChem CID 127486598) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone
PubChem CID127486598
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone
SMILESO=C(c1ccnc(C2CC2)n1)N1CC(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H16N4OS/c23-18(14-7-8-19-16(20-14)11-5-6-11)22-9-12(10-22)17-21-13-3-1-2-4-15(13)24-17/h1-4,7-8,11-12H,5-6,9-10H2
InChIKeySSVQFDVCMIMNNJ-UHFFFAOYSA-N
XLogP3.20
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone (CID 127486598) is [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone is O=C(c1ccnc(C2CC2)n1)N1CC(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone?
The InChIKey is SSVQFDVCMIMNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c23-18(14-7-8-19-16(20-14)11-5-6-11)22-9-12(10-22)17-21-13-3-1-2-4-15(13)24-17/h1-4,7-8,11-12H,5-6,9-10H2.
What are the key properties of [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone?
[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone has a molecular weight of 336.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone is sourced from PubChem (CID 127486598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).