1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine

C15H19N3O2S — CID 105143327

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine
SMILESCCc1nnsc1C(NC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19N3O2S/c1-3-11-15(21-18-17-11)14(16-2)10-5-6-12-13(9-10)20-8-4-7-19-12/h5-6,9,14,16H,3-4,7-8H2,1-2H3
InChIKeyISEMUYNGJASEKD-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.57
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine (PubChem CID 105143327) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine
PubChem CID105143327
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine
SMILESCCc1nnsc1C(NC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19N3O2S/c1-3-11-15(21-18-17-11)14(16-2)10-5-6-12-13(9-10)20-8-4-7-19-12/h5-6,9,14,16H,3-4,7-8H2,1-2H3
InChIKeyISEMUYNGJASEKD-UHFFFAOYSA-N
XLogP2.57
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylthiadiazol-5-yl)methyl]ethanamine
CID 105141158
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylthiadiazol-5-yl)methanamine
CID 105141062
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine
CID 105143401
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200423
1-(4-chloro-3-methoxyphenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine
CID 105164481
1-(4-ethylthiadiazol-5-yl)-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 105144492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 105143391
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43482090
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3-ethylthiophen-2-yl)-N-methylmethanamine
CID 79985465
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107974922
1-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-ethylthiophen-2-yl)-N-methylmethanamine
CID 79985787

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine (CID 105143327) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine is CCc1nnsc1C(NC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine?
The InChIKey is ISEMUYNGJASEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-11-15(21-18-17-11)14(16-2)10-5-6-12-13(9-10)20-8-4-7-19-12/h5-6,9,14,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine has a molecular weight of 305.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 105143327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).