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

C18H15N3O3S — CID 4800720

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3S/c22-17(13-6-7-14-15(11-13)24-9-8-23-14)19-18-21-20-16(25-18)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,19,21,22)
InChIKeyJFBXKBZGHKTMBZ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.15
Rot. Bonds4

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

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4800720) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID4800720
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3S/c22-17(13-6-7-14-15(11-13)24-9-8-23-14)19-18-21-20-16(25-18)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,19,21,22)
InChIKeyJFBXKBZGHKTMBZ-UHFFFAOYSA-N
XLogP3.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
CID 38903577
N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40965609
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45270915
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 30581833
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 18075084

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4800720) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JFBXKBZGHKTMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-17(13-6-7-14-15(11-13)24-9-8-23-14)19-18-21-20-16(25-18)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,19,21,22).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4800720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).