2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

C17H18N4O3S — CID 1250927

IUPAC2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)s1
InChIInChI=1S/C17H18N4O3S/c1-9(2)6-7-21-15(23)12-5-4-11(8-13(12)16(21)24)14(22)18-17-20-19-10(3)25-17/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,22)
InChIKeyDXXUOJJWQFYOEF-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.74
Rot. Bonds5

About 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 1250927) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID1250927
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)s1
InChIInChI=1S/C17H18N4O3S/c1-9(2)6-7-21-15(23)12-5-4-11(8-13(12)16(21)24)14(22)18-17-20-19-10(3)25-17/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,22)
InChIKeyDXXUOJJWQFYOEF-UHFFFAOYSA-N
XLogP2.74
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (CID 1250927) is 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)s1.
What is the InChIKey of 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is DXXUOJJWQFYOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-9(2)6-7-21-15(23)12-5-4-11(8-13(12)16(21)24)14(22)18-17-20-19-10(3)25-17/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,22).
What are the key properties of 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 1250927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).