[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C19H21NO4S — CID 90632217

IUPAC[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C19H21NO4S/c1-13-18(24-15-6-3-2-5-14(15)23-13)19(21)20-9-8-17(25-12-10-20)16-7-4-11-22-16/h2-7,11,13,17-18H,8-10,12H2,1H3
InChIKeyRRRTYWJMJDLXEE-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.51
Rot. Bonds2

About [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 90632217) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID90632217
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C19H21NO4S/c1-13-18(24-15-6-3-2-5-14(15)23-13)19(21)20-9-8-17(25-12-10-20)16-7-4-11-22-16/h2-7,11,13,17-18H,8-10,12H2,1H3
InChIKeyRRRTYWJMJDLXEE-UHFFFAOYSA-N
XLogP3.51
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 90632217) is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CC1Oc2ccccc2OC1C(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is RRRTYWJMJDLXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-18(24-15-6-3-2-5-14(15)23-13)19(21)20-9-8-17(25-12-10-20)16-7-4-11-22-16/h2-7,11,13,17-18H,8-10,12H2,1H3.
What are the key properties of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 359.45 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 90632217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).