N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide

C15H20N2O3S — CID 119039941

IUPACN-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC1CCS(=O)CCN1C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C15H20N2O3S/c1-11-5-8-21(19)9-6-17(11)15(18)16-13-2-3-14-12(10-13)4-7-20-14/h2-3,10-11H,4-9H2,1H3,(H,16,18)
InChIKeyJMJKTYDXIKXNTE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.00
Rot. Bonds1

About N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide

N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 119039941) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID119039941
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC1CCS(=O)CCN1C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C15H20N2O3S/c1-11-5-8-21(19)9-6-17(11)15(18)16-13-2-3-14-12(10-13)4-7-20-14/h2-3,10-11H,4-9H2,1H3,(H,16,18)
InChIKeyJMJKTYDXIKXNTE-UHFFFAOYSA-N
XLogP2.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide (CID 119039941) is N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide is CC1CCS(=O)CCN1C(=O)Nc1ccc2c(c1)CCO2.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is JMJKTYDXIKXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-5-8-21(19)9-6-17(11)15(18)16-13-2-3-14-12(10-13)4-7-20-14/h2-3,10-11H,4-9H2,1H3,(H,16,18).
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide?
N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 119039941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).