N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C15H17N3O3S — CID 2162155

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)7-12-17-18-14(22-12)16-13(19)9-4-5-10-11(6-9)21-8-20-10/h4-6H,7-8H2,1-3H3,(H,16,18,19)
InChIKeyHFNPTBMARVDUGN-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.11
Rot. Bonds3

About N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2162155) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID2162155
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)7-12-17-18-14(22-12)16-13(19)9-4-5-10-11(6-9)21-8-20-10/h4-6H,7-8H2,1-3H3,(H,16,18,19)
InChIKeyHFNPTBMARVDUGN-UHFFFAOYSA-N
XLogP3.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1447082
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1842041
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3148009
N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3459285
Methyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8438747
Ethyl 2-((5-(benzo[d][1,3]dioxole-5-carboxamido)-1,3,4-thiadiazol-2-yl)thio)propanoate
CID 16194842
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-methoxy-benzamide
CID 648237
3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 665956
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
3,4-dimethoxy-N-[5-(thien-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1272394
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 720004
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 745396

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 2162155) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HFNPTBMARVDUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-15(2,3)7-12-17-18-14(22-12)16-13(19)9-4-5-10-11(6-9)21-8-20-10/h4-6H,7-8H2,1-3H3,(H,16,18,19).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2162155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).