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

C18H15N3O3S — CID 45273534

IUPACN-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H15N3O3S/c1-11-4-2-3-5-13(11)17-20-21-18(25-17)19-16(22)12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10H,8-9H2,1H3,(H,19,21,22)
InChIKeyBAIUZEKJBYRNJE-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.54
Rot. Bonds3

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

N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 45273534) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID45273534
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H15N3O3S/c1-11-4-2-3-5-13(11)17-20-21-18(25-17)19-16(22)12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10H,8-9H2,1H3,(H,19,21,22)
InChIKeyBAIUZEKJBYRNJE-UHFFFAOYSA-N
XLogP3.54
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 747323
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
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
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
3-(2-Hydroxyethoxy)-4-methoxy-N-[5-(3-trifluoromethylbenzyl)-[1,3,4]thiadiazol-2-yl]benzamide
CID 45270672
3,4-dimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707004
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005
N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 118707007
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1086848
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 665378

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 45273534) is N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BAIUZEKJBYRNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-4-2-3-5-13(11)17-20-21-18(25-17)19-16(22)12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10H,8-9H2,1H3,(H,19,21,22).
What are the key properties of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-(2-methylphenyl)-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 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 45273534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).