4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

C23H24N4O3S2 — CID 100801775

IUPAC4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(-c4csc(C)n4)c3)ccc21
InChIInChI=1S/C23H24N4O3S2/c1-4-5-11-27-15(2)26-32(29,30)22-13-18(9-10-21(22)27)23(28)25-19-8-6-7-17(12-19)20-14-31-16(3)24-20/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,28)
InChIKeyFVVWXJPFZRQLBN-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.10
Rot. Bonds6

About 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100801775) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100801775
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(-c4csc(C)n4)c3)ccc21
InChIInChI=1S/C23H24N4O3S2/c1-4-5-11-27-15(2)26-32(29,30)22-13-18(9-10-21(22)27)23(28)25-19-8-6-7-17(12-19)20-14-31-16(3)24-20/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,28)
InChIKeyFVVWXJPFZRQLBN-UHFFFAOYSA-N
XLogP5.10
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
3-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 1362516
N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801761
3-fluoro-4-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 26927659
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851
3-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859281
3-(6-methylpyridazin-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 169412103
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
CID 30859161
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 46807139
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46492108
2,5-dichloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859274

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100801775) is 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(-c4csc(C)n4)c3)ccc21.
What is the InChIKey of 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is FVVWXJPFZRQLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-4-5-11-27-15(2)26-32(29,30)22-13-18(9-10-21(22)27)23(28)25-19-8-6-7-17(12-19)20-14-31-16(3)24-20/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,28).
What are the key properties of 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100801775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).