6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C27H23N3O2S — CID 20858009

IUPAC6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O2S/c28-16-25-24(21-10-7-13-23(14-21)32-17-20-8-3-1-4-9-20)15-26(31)30-18-29(19-33-27(25)30)22-11-5-2-6-12-22/h1-14,24H,15,17-19H2
InChIKeyBXHJICDUVCBLER-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.49
Rot. Bonds5

About 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20858009) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20858009
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O2S/c28-16-25-24(21-10-7-13-23(14-21)32-17-20-8-3-1-4-9-20)15-26(31)30-18-29(19-33-27(25)30)22-11-5-2-6-12-22/h1-14,24H,15,17-19H2
InChIKeyBXHJICDUVCBLER-UHFFFAOYSA-N
XLogP5.49
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20858009) is 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is BXHJICDUVCBLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c28-16-25-24(21-10-7-13-23(14-21)32-17-20-8-3-1-4-9-20)15-26(31)30-18-29(19-33-27(25)30)22-11-5-2-6-12-22/h1-14,24H,15,17-19H2.
What are the key properties of 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 453.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20858009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).