2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

C17H18N4O3S — CID 1231040

IUPAC2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1
InChIInChI=1S/C17H18N4O3S/c1-5-12-19-20-16(25-12)18-13(22)9-6-7-10-11(8-9)15(24)21(14(10)23)17(2,3)4/h6-8H,5H2,1-4H3,(H,18,20,22)
InChIKeyHADUJACARYTABI-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.75
Rot. Bonds3

About 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 1231040) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID1231040
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1
InChIInChI=1S/C17H18N4O3S/c1-5-12-19-20-16(25-12)18-13(22)9-6-7-10-11(8-9)15(24)21(14(10)23)17(2,3)4/h6-8H,5H2,1-4H3,(H,18,20,22)
InChIKeyHADUJACARYTABI-UHFFFAOYSA-N
XLogP2.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.75
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-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (CID 1231040) is 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1.
What is the InChIKey of 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is HADUJACARYTABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-5-12-19-20-16(25-12)18-13(22)9-6-7-10-11(8-9)15(24)21(14(10)23)17(2,3)4/h6-8H,5H2,1-4H3,(H,18,20,22).
What are the key properties of 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 1231040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).