(6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane

C19H21N3OS — CID 124946584

IUPAC(6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane
SMILESc1cnc2ccc(C[C@@H]3COCCN(Cc4cscn4)C3)cc2c1
InChIInChI=1S/C19H21N3OS/c1-2-17-9-15(3-4-19(17)20-5-1)8-16-10-22(6-7-23-12-16)11-18-13-24-14-21-18/h1-5,9,13-14,16H,6-8,10-12H2/t16-/m0/s1
InChIKeyBZFHAHYIBKPJRS-INIZCTEOSA-N
MW339.46 g/mol
LogP3.38
Rot. Bonds4

About (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane

(6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane (PubChem CID 124946584) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane
PubChem CID124946584
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane
SMILESc1cnc2ccc(C[C@@H]3COCCN(Cc4cscn4)C3)cc2c1
InChIInChI=1S/C19H21N3OS/c1-2-17-9-15(3-4-19(17)20-5-1)8-16-10-22(6-7-23-12-16)11-18-13-24-14-21-18/h1-5,9,13-14,16H,6-8,10-12H2/t16-/m0/s1
InChIKeyBZFHAHYIBKPJRS-INIZCTEOSA-N
XLogP3.38
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
pyridazin-4-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124963997
6-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]quinoline
CID 110090986
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355
(5-methyl-1,3-oxazol-4-yl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110132081
(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950849
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677
(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane
CID 124968385
6-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 155983978
[1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62062726

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane (CID 124946584) is (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane is c1cnc2ccc(C[C@@H]3COCCN(Cc4cscn4)C3)cc2c1.
What is the InChIKey of (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane?
The InChIKey is BZFHAHYIBKPJRS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-2-17-9-15(3-4-19(17)20-5-1)8-16-10-22(6-7-23-12-16)11-18-13-24-14-21-18/h1-5,9,13-14,16H,6-8,10-12H2/t16-/m0/s1.
What are the key properties of (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane?
(6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane has a molecular weight of 339.46 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(quinolin-6-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 124946584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).