N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide

C22H18N4O4S — CID 119101340

IUPACN-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCN1c2ccc(NC(=O)c3ccc4noc(-c5ccccc5)c4c3)cc2N(C)S1(=O)=O
InChIInChI=1S/C22H18N4O4S/c1-25-19-11-9-16(13-20(19)26(2)31(25,28)29)23-22(27)15-8-10-18-17(12-15)21(30-24-18)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,27)
InChIKeyQVJDROJFJVLWBU-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.88
Rot. Bonds3

About N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide

N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 119101340) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID119101340
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCN1c2ccc(NC(=O)c3ccc4noc(-c5ccccc5)c4c3)cc2N(C)S1(=O)=O
InChIInChI=1S/C22H18N4O4S/c1-25-19-11-9-16(13-20(19)26(2)31(25,28)29)23-22(27)15-8-10-18-17(12-15)21(30-24-18)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,27)
InChIKeyQVJDROJFJVLWBU-UHFFFAOYSA-N
XLogP3.88
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
N-[2-(dimethylamino)pyrimidin-5-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 122298037
N-(1,3-benzodioxol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9191614
N-[4-(diethylcarbamoyl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9193125
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9451735
N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9192548
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 41274144
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60517332
3-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]-2,1-benzoxazole-5-carboxamide
CID 122300728
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9268843
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 119101340) is N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide is CN1c2ccc(NC(=O)c3ccc4noc(-c5ccccc5)c4c3)cc2N(C)S1(=O)=O.
What is the InChIKey of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is QVJDROJFJVLWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-25-19-11-9-16(13-20(19)26(2)31(25,28)29)23-22(27)15-8-10-18-17(12-15)21(30-24-18)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,27).
What are the key properties of N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 119101340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).