5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H14N4O4S — CID 167804421

IUPAC5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccccn3)s2)cc2c1OCCO2
InChIInChI=1S/C17H14N4O4S/c1-23-12-8-10(9-13-14(12)25-7-6-24-13)15(22)19-17-21-20-16(26-17)11-4-2-3-5-18-11/h2-5,8-9H,6-7H2,1H3,(H,19,21,22)
InChIKeyLLDDUNXZULDEHF-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.63
Rot. Bonds4

About 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 167804421) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID167804421
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccccn3)s2)cc2c1OCCO2
InChIInChI=1S/C17H14N4O4S/c1-23-12-8-10(9-13-14(12)25-7-6-24-13)15(22)19-17-21-20-16(26-17)11-4-2-3-5-18-11/h2-5,8-9H,6-7H2,1H3,(H,19,21,22)
InChIKeyLLDDUNXZULDEHF-UHFFFAOYSA-N
XLogP2.63
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 167744287
2-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 167988705
N-(4-carbamoylphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777323
1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 47715749
N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777302
5-methoxy-N-(4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39460731
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649
5-methoxy-N-(4-methyl-1-phenylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 75468501
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 167804421) is 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2nnc(-c3ccccn3)s2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is LLDDUNXZULDEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-23-12-8-10(9-13-14(12)25-7-6-24-13)15(22)19-17-21-20-16(26-17)11-4-2-3-5-18-11/h2-5,8-9H,6-7H2,1H3,(H,19,21,22).
What are the key properties of 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 370.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 167804421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).