N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide

C17H24N2O4S — CID 169414985

IUPACN-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide
SMILESO=C(NCCO)C1COCCN(C(=O)c2csc3c2CCCC3)C1
InChIInChI=1S/C17H24N2O4S/c20-7-5-18-16(21)12-9-19(6-8-23-10-12)17(22)14-11-24-15-4-2-1-3-13(14)15/h11-12,20H,1-10H2,(H,18,21)
InChIKeyMBLIHOYTQKCUTG-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.82
Rot. Bonds4

About N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide

N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide (PubChem CID 169414985) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide
PubChem CID169414985
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide
SMILESO=C(NCCO)C1COCCN(C(=O)c2csc3c2CCCC3)C1
InChIInChI=1S/C17H24N2O4S/c20-7-5-18-16(21)12-9-19(6-8-23-10-12)17(22)14-11-24-15-4-2-1-3-13(14)15/h11-12,20H,1-10H2,(H,18,21)
InChIKeyMBLIHOYTQKCUTG-UHFFFAOYSA-N
XLogP0.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919650
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240025
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119490114
[3-(aminomethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119484918
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 102934526
[3-(methylaminomethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119396521
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154811515
4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720472
(3-ethoxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 47736054

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide (CID 169414985) is N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide is O=C(NCCO)C1COCCN(C(=O)c2csc3c2CCCC3)C1.
What is the InChIKey of N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide?
The InChIKey is MBLIHOYTQKCUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c20-7-5-18-16(21)12-9-19(6-8-23-10-12)17(22)14-11-24-15-4-2-1-3-13(14)15/h11-12,20H,1-10H2,(H,18,21).
What are the key properties of N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide?
N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 169414985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).