1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one

C17H19N3O2S — CID 134793005

IUPAC1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
SMILESO=C1NC2(CCCN(Cc3cncs3)C2)COc2ccccc21
InChIInChI=1S/C17H19N3O2S/c21-16-14-4-1-2-5-15(14)22-11-17(19-16)6-3-7-20(10-17)9-13-8-18-12-23-13/h1-2,4-5,8,12H,3,6-7,9-11H2,(H,19,21)
InChIKeyNVGSPPXKZLOOSA-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.30
Rot. Bonds2

About 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one

1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one (PubChem CID 134793005) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
PubChem CID134793005
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
SMILESO=C1NC2(CCCN(Cc3cncs3)C2)COc2ccccc21
InChIInChI=1S/C17H19N3O2S/c21-16-14-4-1-2-5-15(14)22-11-17(19-16)6-3-7-20(10-17)9-13-8-18-12-23-13/h1-2,4-5,8,12H,3,6-7,9-11H2,(H,19,21)
InChIKeyNVGSPPXKZLOOSA-UHFFFAOYSA-N
XLogP2.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The IUPAC name of 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one (CID 134793005) is 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one.
What is the SMILES notation for 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The canonical SMILES for 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one is O=C1NC2(CCCN(Cc3cncs3)C2)COc2ccccc21.
What is the InChIKey of 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The InChIKey is NVGSPPXKZLOOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-16-14-4-1-2-5-15(14)22-11-17(19-16)6-3-7-20(10-17)9-13-8-18-12-23-13/h1-2,4-5,8,12H,3,6-7,9-11H2,(H,19,21).
What are the key properties of 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one has a molecular weight of 329.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one is sourced from PubChem (CID 134793005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).