3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone

C15H16N2O3S — CID 105096105

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H16N2O3S/c1-2-4-11-15(21-17-16-11)14(18)10-5-6-12-13(9-10)20-8-3-7-19-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHXBOOEWWVLEKSM-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.88
Rot. Bonds4

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone (PubChem CID 105096105) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone
PubChem CID105096105
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H16N2O3S/c1-2-4-11-15(21-17-16-11)14(18)10-5-6-12-13(9-10)20-8-3-7-19-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHXBOOEWWVLEKSM-UHFFFAOYSA-N
XLogP2.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-2H-pyran-6-yl-(4-propylthiadiazol-5-yl)methanone
CID 102648517
(3-cyclobutylphenyl)-(4-propylthiadiazol-5-yl)methanone
CID 105135149
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylthiadiazole-5-carboxamide
CID 46521837
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 2814833
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 126496423
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide
CID 82122112
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone (CID 105096105) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is HXBOOEWWVLEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-4-11-15(21-17-16-11)14(18)10-5-6-12-13(9-10)20-8-3-7-19-12/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 304.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 105096105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).