N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H17N3O3S — CID 45269218

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)13-17-18-14(22-13)16-12(19)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8H,6-7H2,1-3H3,(H,16,18,19)
InChIKeyYFAZOELJHGOMRH-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.86
Rot. Bonds2

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 45269218) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID45269218
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)13-17-18-14(22-13)16-12(19)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8H,6-7H2,1-3H3,(H,16,18,19)
InChIKeyYFAZOELJHGOMRH-UHFFFAOYSA-N
XLogP2.86
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45270915
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45267483
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17398394
3-benzamido-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4563108
N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10269870
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide
CID 67040350
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
CID 94655336
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 45269218) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YFAZOELJHGOMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-15(2,3)13-17-18-14(22-13)16-12(19)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8H,6-7H2,1-3H3,(H,16,18,19).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 2.86, 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)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 45269218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).