3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide

C21H18N4O5S — CID 163980176

IUPAC3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2
InChIInChI=1S/C21H18N4O5S/c22-19(27)14-6-8-16-18(12-14)31(28,29)25-20(24-16)17(26)9-7-15(21-23-10-11-30-21)13-4-2-1-3-5-13/h1-6,8,10-12,15H,7,9H2,(H2,22,27)(H,24,25)
InChIKeyVQKUYVDTSZRPBH-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.47
Rot. Bonds7

About 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide

3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 163980176) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID163980176
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2
InChIInChI=1S/C21H18N4O5S/c22-19(27)14-6-8-16-18(12-14)31(28,29)25-20(24-16)17(26)9-7-15(21-23-10-11-30-21)13-4-2-1-3-5-13/h1-6,8,10-12,15H,7,9H2,(H2,22,27)(H,24,25)
InChIKeyVQKUYVDTSZRPBH-UHFFFAOYSA-N
XLogP2.47
TPSA144.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 163980176) is 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide is NC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C(=O)CCC(c1ccccc1)c1ncco1)N2.
What is the InChIKey of 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is VQKUYVDTSZRPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c22-19(27)14-6-8-16-18(12-14)31(28,29)25-20(24-16)17(26)9-7-15(21-23-10-11-30-21)13-4-2-1-3-5-13/h1-6,8,10-12,15H,7,9H2,(H2,22,27)(H,24,25).
What are the key properties of 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 438.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-oxazol-2-yl)-4-phenylbutanoyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 163980176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).