2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide

C21H20N6O3S — CID 38680986

IUPAC2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(-n4nnnc4SC)c3)cc2C1=O
InChIInChI=1S/C21H20N6O3S/c1-3-4-10-26-19(29)16-9-8-13(11-17(16)20(26)30)18(28)22-14-6-5-7-15(12-14)27-21(31-2)23-24-25-27/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,28)
InChIKeySZDGCIYHLZQVQF-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.03
Rot. Bonds7

About 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 38680986) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID38680986
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(-n4nnnc4SC)c3)cc2C1=O
InChIInChI=1S/C21H20N6O3S/c1-3-4-10-26-19(29)16-9-8-13(11-17(16)20(26)30)18(28)22-14-6-5-7-15(12-14)27-21(31-2)23-24-25-27/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,28)
InChIKeySZDGCIYHLZQVQF-UHFFFAOYSA-N
XLogP3.03
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
3-(dimethylamino)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679896
2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
CID 31520702
3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55608986
4-[(1-methylimidazol-2-yl)methoxy]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55870096
4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
CID 39127432
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 5135886

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 38680986) is 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(-n4nnnc4SC)c3)cc2C1=O.
What is the InChIKey of 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is SZDGCIYHLZQVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-3-4-10-26-19(29)16-9-8-13(11-17(16)20(26)30)18(28)22-14-6-5-7-15(12-14)27-21(31-2)23-24-25-27/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,28).
What are the key properties of 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 38680986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).