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

C14H15N3O3S — CID 3148009

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18)
InChIKeyAFFWKBQQXVTAPD-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.82
Rot. Bonds2

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 3148009) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID3148009
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18)
InChIKeyAFFWKBQQXVTAPD-UHFFFAOYSA-N
XLogP2.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 3148009) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is AFFWKBQQXVTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 305.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3148009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).