[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone

C18H18N2O3S — CID 125018974

IUPAC[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCOC[C@@H](Cc2cccc3occc23)C1
InChIInChI=1S/C18H18N2O3S/c21-18(16-11-24-12-19-16)20-5-7-22-10-13(9-20)8-14-2-1-3-17-15(14)4-6-23-17/h1-4,6,11-13H,5,7-10H2/t13-/m0/s1
InChIKeyXSURKSMAXXGWNC-ZDUSSCGKSA-N
MW342.42 g/mol
LogP3.22
Rot. Bonds3

About [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone

[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 125018974) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID125018974
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCOC[C@@H](Cc2cccc3occc23)C1
InChIInChI=1S/C18H18N2O3S/c21-18(16-11-24-12-19-16)20-5-7-22-10-13(9-20)8-14-2-1-3-17-15(14)4-6-23-17/h1-4,6,11-13H,5,7-10H2/t13-/m0/s1
InChIKeyXSURKSMAXXGWNC-ZDUSSCGKSA-N
XLogP3.22
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125012229
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 124964397
6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 95842641
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194
[6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773225
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 129456252
5-[[4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 110269713
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 124999156
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 129454120
[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 95848122
[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110272129
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone (CID 125018974) is [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCOC[C@@H](Cc2cccc3occc23)C1.
What is the InChIKey of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is XSURKSMAXXGWNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-18(16-11-24-12-19-16)20-5-7-22-10-13(9-20)8-14-2-1-3-17-15(14)4-6-23-17/h1-4,6,11-13H,5,7-10H2/t13-/m0/s1.
What are the key properties of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 342.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 125018974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).