2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide

C21H20N6O3S — CID 42930289

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
SMILESCSCCC(C(=O)Nc1cccc(-c2nnnn2C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N6O3S/c1-26-18(23-24-25-26)13-6-5-7-14(12-13)22-19(28)17(10-11-31-2)27-20(29)15-8-3-4-9-16(15)21(27)30/h3-9,12,17H,10-11H2,1-2H3,(H,22,28)
InChIKeyQVHHTFTXUXWQBS-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.23
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide (PubChem CID 42930289) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
PubChem CID42930289
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
SMILESCSCCC(C(=O)Nc1cccc(-c2nnnn2C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N6O3S/c1-26-18(23-24-25-26)13-6-5-7-14(12-13)22-19(28)17(10-11-31-2)27-20(29)15-8-3-4-9-16(15)21(27)30/h3-9,12,17H,10-11H2,1-2H3,(H,22,28)
InChIKeyQVHHTFTXUXWQBS-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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

2-(1,3-dioxoisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 46683955
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 9451739
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
(2S)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 103831156
2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 60853677

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide (CID 42930289) is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide is CSCCC(C(=O)Nc1cccc(-c2nnnn2C)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide?
The InChIKey is QVHHTFTXUXWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-26-18(23-24-25-26)13-6-5-7-14(12-13)22-19(28)17(10-11-31-2)27-20(29)15-8-3-4-9-16(15)21(27)30/h3-9,12,17H,10-11H2,1-2H3,(H,22,28).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide?
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide has a molecular weight of 436.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 42930289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).