(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

C24H31N3O5S — CID 92715060

IUPAC(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESCCOc1ccc(CCNC(=O)C[C@H](C)CC2=NS(=O)(=O)c3ccccc3N2)cc1OCC
InChIInChI=1S/C24H31N3O5S/c1-4-31-20-11-10-18(16-21(20)32-5-2)12-13-25-24(28)15-17(3)14-23-26-19-8-6-7-9-22(19)33(29,30)27-23/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeyFWUPKEHJSHIXQT-QGZVFWFLSA-N
MW473.60 g/mol
LogP3.77
Rot. Bonds11

About (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (PubChem CID 92715060) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
PubChem CID92715060
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESCCOc1ccc(CCNC(=O)C[C@H](C)CC2=NS(=O)(=O)c3ccccc3N2)cc1OCC
InChIInChI=1S/C24H31N3O5S/c1-4-31-20-11-10-18(16-21(20)32-5-2)12-13-25-24(28)15-17(3)14-23-26-19-8-6-7-9-22(19)33(29,30)27-23/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeyFWUPKEHJSHIXQT-QGZVFWFLSA-N
XLogP3.77
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 18590895
(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
CID 42585078
N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 22588942
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
CID 3417083
(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715069
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 20902312
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-phenylethyl)butanamide
CID 126479089
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
3-amino-N-[2-(4-ethoxy-3-methylphenyl)ethyl]butanamide
CID 115154337
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 1273844
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338819

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The IUPAC name of (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (CID 92715060) is (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.
What is the SMILES notation for (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The canonical SMILES for (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is CCOc1ccc(CCNC(=O)C[C@H](C)CC2=NS(=O)(=O)c3ccccc3N2)cc1OCC.
What is the InChIKey of (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The InChIKey is FWUPKEHJSHIXQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-4-31-20-11-10-18(16-21(20)32-5-2)12-13-25-24(28)15-17(3)14-23-26-19-8-6-7-9-22(19)33(29,30)27-23/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide has a molecular weight of 473.60 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is sourced from PubChem (CID 92715060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).