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

C25H21N3O2S — CID 4971490

IUPAC8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc2ccccc2c1C1CC(=O)N2CN(c3ccccc3)CSC2=C1C#N
InChIInChI=1S/C25H21N3O2S/c1-30-22-12-11-17-7-5-6-10-19(17)24(22)20-13-23(29)28-15-27(18-8-3-2-4-9-18)16-31-25(28)21(20)14-26/h2-12,20H,13,15-16H2,1H3
InChIKeyUNDIEVVMUZISNC-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.07
Rot. Bonds3

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

8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4971490) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4971490
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc2ccccc2c1C1CC(=O)N2CN(c3ccccc3)CSC2=C1C#N
InChIInChI=1S/C25H21N3O2S/c1-30-22-12-11-17-7-5-6-10-19(17)24(22)20-13-23(29)28-15-27(18-8-3-2-4-9-18)16-31-25(28)21(20)14-26/h2-12,20H,13,15-16H2,1H3
InChIKeyUNDIEVVMUZISNC-UHFFFAOYSA-N
XLogP5.07
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177534
(8S)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
(8S)-8-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177152
(8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486185
(8S)-3-(4-chlorophenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486191
(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177536
3-(4-chlorophenyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889329
(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177153
3-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604548
(8R)-8-(4-bromophenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177369
3-(4-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160901
3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4890949

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4971490) is 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc2ccccc2c1C1CC(=O)N2CN(c3ccccc3)CSC2=C1C#N.
What is the InChIKey of 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is UNDIEVVMUZISNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-30-22-12-11-17-7-5-6-10-19(17)24(22)20-13-23(29)28-15-27(18-8-3-2-4-9-18)16-31-25(28)21(20)14-26/h2-12,20H,13,15-16H2,1H3.
What are the key properties of 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 427.53 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4971490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).