1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine

C16H20N2O2S — CID 61336845

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C16H20N2O2S/c1-2-4-12(17)16-18-13(10-21-16)11-5-6-14-15(9-11)20-8-3-7-19-14/h5-6,9-10,12H,2-4,7-8,17H2,1H3
InChIKeyIHTHQRMAEYBXLT-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 61336845) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID61336845
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C16H20N2O2S/c1-2-4-12(17)16-18-13(10-21-16)11-5-6-14-15(9-11)20-8-3-7-19-14/h5-6,9-10,12H,2-4,7-8,17H2,1H3
InChIKeyIHTHQRMAEYBXLT-UHFFFAOYSA-N
XLogP3.77
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine (CID 61336845) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine is CCCC(N)c1nc(-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is IHTHQRMAEYBXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-4-12(17)16-18-13(10-21-16)11-5-6-14-15(9-11)20-8-3-7-19-14/h5-6,9-10,12H,2-4,7-8,17H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 304.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 61336845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).