N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide

C13H14N4O3S — CID 65199939

IUPACN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C13H14N4O3S/c1-7-12(21-17-16-7)13(18)15-9-6-11-10(5-8(9)14)19-3-2-4-20-11/h5-6H,2-4,14H2,1H3,(H,15,18)
InChIKeyUYEQDKWAIYOLLN-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.84
Rot. Bonds2

About N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide (PubChem CID 65199939) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide
PubChem CID65199939
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C13H14N4O3S/c1-7-12(21-17-16-7)13(18)15-9-6-11-10(5-8(9)14)19-3-2-4-20-11/h5-6H,2-4,14H2,1H3,(H,15,18)
InChIKeyUYEQDKWAIYOLLN-UHFFFAOYSA-N
XLogP1.84
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide (CID 65199939) is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1cc2c(cc1N)OCCCO2.
What is the InChIKey of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is UYEQDKWAIYOLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-12(21-17-16-7)13(18)15-9-6-11-10(5-8(9)14)19-3-2-4-20-11/h5-6H,2-4,14H2,1H3,(H,15,18).
What are the key properties of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide?
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 306.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 65199939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).