[8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone

C25H21FN4O2S — CID 175995825

IUPAC[8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone
SMILESO=C(C1CN(Cc2cccc(F)c2)C1)N1CCOc2c(-c3ccc4ncsc4c3)cncc21
InChIInChI=1S/C25H21FN4O2S/c26-19-3-1-2-16(8-19)12-29-13-18(14-29)25(31)30-6-7-32-24-20(10-27-11-22(24)30)17-4-5-21-23(9-17)33-15-28-21/h1-5,8-11,15,18H,6-7,12-14H2
InChIKeyFBTYCIHKEQFBLN-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.35
Rot. Bonds4

About [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone

[8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone (PubChem CID 175995825) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone.

Molecular Properties

Compound Name[8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone
PubChem CID175995825
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name[8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone
SMILESO=C(C1CN(Cc2cccc(F)c2)C1)N1CCOc2c(-c3ccc4ncsc4c3)cncc21
InChIInChI=1S/C25H21FN4O2S/c26-19-3-1-2-16(8-19)12-29-13-18(14-29)25(31)30-6-7-32-24-20(10-27-11-22(24)30)17-4-5-21-23(9-17)33-15-28-21/h1-5,8-11,15,18H,6-7,12-14H2
InChIKeyFBTYCIHKEQFBLN-UHFFFAOYSA-N
XLogP4.35
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone?
The IUPAC name of [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone (CID 175995825) is [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone.
What is the SMILES notation for [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone?
The canonical SMILES for [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone is O=C(C1CN(Cc2cccc(F)c2)C1)N1CCOc2c(-c3ccc4ncsc4c3)cncc21.
What is the InChIKey of [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone?
The InChIKey is FBTYCIHKEQFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-19-3-1-2-16(8-19)12-29-13-18(14-29)25(31)30-6-7-32-24-20(10-27-11-22(24)30)17-4-5-21-23(9-17)33-15-28-21/h1-5,8-11,15,18H,6-7,12-14H2.
What are the key properties of [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone?
[8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone has a molecular weight of 460.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,3-benzothiazol-6-yl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl]-[1-[(3-fluorophenyl)methyl]azetidin-3-yl]methanone is sourced from PubChem (CID 175995825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).