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

C29H27N3O4S — CID 20858022

IUPAC3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4ccc(OCc5ccccc5)c(OC)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C29H27N3O4S/c1-34-23-11-9-22(10-12-23)31-18-32-28(33)15-24(25(16-30)29(32)37-19-31)21-8-13-26(27(14-21)35-2)36-17-20-6-4-3-5-7-20/h3-14,24H,15,17-19H2,1-2H3
InChIKeyAWGLNGKIQLXXSD-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.50
Rot. Bonds7

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

3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20858022) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20858022
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4ccc(OCc5ccccc5)c(OC)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C29H27N3O4S/c1-34-23-11-9-22(10-12-23)31-18-32-28(33)15-24(25(16-30)29(32)37-19-31)21-8-13-26(27(14-21)35-2)36-17-20-6-4-3-5-7-20/h3-14,24H,15,17-19H2,1-2H3
InChIKeyAWGLNGKIQLXXSD-UHFFFAOYSA-N
XLogP5.50
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20858022) is 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(N2CSC3=C(C#N)C(c4ccc(OCc5ccccc5)c(OC)c4)CC(=O)N3C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is AWGLNGKIQLXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-34-23-11-9-22(10-12-23)31-18-32-28(33)15-24(25(16-30)29(32)37-19-31)21-8-13-26(27(14-21)35-2)36-17-20-6-4-3-5-7-20/h3-14,24H,15,17-19H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 513.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20858022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).