1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C22H22N4O2S — CID 54670111

IUPAC1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cccnc2OC2CN(c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C22H22N4O2S/c1-15(27)25-11-8-16(9-12-25)18-5-4-10-23-21(18)28-17-13-26(14-17)22-24-19-6-2-3-7-20(19)29-22/h2-8,10,17H,9,11-14H2,1H3
InChIKeyZNFCWOODJBQTAH-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 54670111) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID54670111
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cccnc2OC2CN(c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C22H22N4O2S/c1-15(27)25-11-8-16(9-12-25)18-5-4-10-23-21(18)28-17-13-26(14-17)22-24-19-6-2-3-7-20(19)29-22/h2-8,10,17H,9,11-14H2,1H3
InChIKeyZNFCWOODJBQTAH-UHFFFAOYSA-N
XLogP3.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 54670111) is 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cccnc2OC2CN(c3nc4ccccc4s3)C2)CC1.
What is the InChIKey of 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is ZNFCWOODJBQTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(27)25-11-8-16(9-12-25)18-5-4-10-23-21(18)28-17-13-26(14-17)22-24-19-6-2-3-7-20(19)29-22/h2-8,10,17H,9,11-14H2,1H3.
What are the key properties of 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 406.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 54670111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).