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

C21H27N3O3S — CID 6623630

IUPAC8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(CCC(C)C)CSC3=C2C#N)cc1OC
InChIInChI=1S/C21H27N3O3S/c1-14(2)7-8-23-12-24-20(25)10-16(17(11-22)21(24)28-13-23)15-5-6-18(26-3)19(9-15)27-4/h5-6,9,14,16H,7-8,10,12-13H2,1-4H3
InChIKeyRHNBNBOHYYSOCX-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.76
Rot. Bonds6

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

8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 6623630) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID6623630
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(CCC(C)C)CSC3=C2C#N)cc1OC
InChIInChI=1S/C21H27N3O3S/c1-14(2)7-8-23-12-24-20(25)10-16(17(11-22)21(24)28-13-23)15-5-6-18(26-3)19(9-15)27-4/h5-6,9,14,16H,7-8,10,12-13H2,1-4H3
InChIKeyRHNBNBOHYYSOCX-UHFFFAOYSA-N
XLogP3.76
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 6623630) is 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(C2CC(=O)N3CN(CCC(C)C)CSC3=C2C#N)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is RHNBNBOHYYSOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14(2)7-8-23-12-24-20(25)10-16(17(11-22)21(24)28-13-23)15-5-6-18(26-3)19(9-15)27-4/h5-6,9,14,16H,7-8,10,12-13H2,1-4H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 401.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-3-(3-methylbutyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 6623630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).