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

C13H13N3O3S — CID 3151961

IUPACN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H13N3O3S/c1-7(2)12-15-16-13(20-12)14-11(17)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3,(H,14,16,17)
InChIKeyWVVDSYIOKBYXMN-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.64
Rot. Bonds3

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

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 3151961) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID3151961
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H13N3O3S/c1-7(2)12-15-16-13(20-12)14-11(17)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3,(H,14,16,17)
InChIKeyWVVDSYIOKBYXMN-UHFFFAOYSA-N
XLogP2.64
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.64
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)-2H-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-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 2162155
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

Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 3151961) is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is CC(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is WVVDSYIOKBYXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7(2)12-15-16-13(20-12)14-11(17)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3,(H,14,16,17).
What are the key properties of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3151961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).