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

C24H25N3O3S — CID 28771352

IUPAC(8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@@H]2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1OC
InChIInChI=1S/C24H25N3O3S/c1-3-30-21-10-9-18(11-22(21)29-2)19-12-23(28)27-15-26(14-17-7-5-4-6-8-17)16-31-24(27)20(19)13-25/h4-11,19H,3,12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyNKEPSBREXLPPTG-IBGZPJMESA-N
MW435.55 g/mol
LogP4.31
Rot. Bonds6

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

(8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28771352) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28771352
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@@H]2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1OC
InChIInChI=1S/C24H25N3O3S/c1-3-30-21-10-9-18(11-22(21)29-2)19-12-23(28)27-15-26(14-17-7-5-4-6-8-17)16-31-24(27)20(19)13-25/h4-11,19H,3,12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyNKEPSBREXLPPTG-IBGZPJMESA-N
XLogP4.31
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-8-(4-ethoxy-3-methoxyphenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771336
3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857731
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771350
(8R)-3-benzyl-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771294
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177270
(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)-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
8-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858031
(8S)-3-(3,4-dimethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486187
(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
(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
8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604590

Frequently Asked Questions

What is the IUPAC name of (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28771352) is (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc([C@@H]2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1OC.
What is the InChIKey of (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is NKEPSBREXLPPTG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-30-21-10-9-18(11-22(21)29-2)19-12-23(28)27-15-26(14-17-7-5-4-6-8-17)16-31-24(27)20(19)13-25/h4-11,19H,3,12,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 435.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-benzyl-8-(4-ethoxy-3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28771352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).