1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C17H20N2O3S2 — CID 131904264

IUPAC1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCOc1cccc2c1OCCCN(C(=O)CSc1nc(C)cs1)C2
InChIInChI=1S/C17H20N2O3S2/c1-12-10-23-17(18-12)24-11-15(20)19-7-4-8-22-16-13(9-19)5-3-6-14(16)21-2/h3,5-6,10H,4,7-9,11H2,1-2H3
InChIKeyOGKUDKYMFPGDNA-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.36
Rot. Bonds4

About 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 131904264) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID131904264
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCOc1cccc2c1OCCCN(C(=O)CSc1nc(C)cs1)C2
InChIInChI=1S/C17H20N2O3S2/c1-12-10-23-17(18-12)24-11-15(20)19-7-4-8-22-16-13(9-19)5-3-6-14(16)21-2/h3,5-6,10H,4,7-9,11H2,1-2H3
InChIKeyOGKUDKYMFPGDNA-UHFFFAOYSA-N
XLogP3.36
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 72925186
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 77090071
1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
(2R)-2-amino-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-methylpentan-1-one
CID 56878940
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124757689
(7-fluoro-2-methylquinolin-4-yl)-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 70713851
5-ethyl-5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
CID 45194520
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 77083454
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
2,5-dihydro-1H-pyrrol-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 122564327
(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 99943592
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 72883472

Frequently Asked Questions

What is the IUPAC name of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 131904264) is 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is COc1cccc2c1OCCCN(C(=O)CSc1nc(C)cs1)C2.
What is the InChIKey of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is OGKUDKYMFPGDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-12-10-23-17(18-12)24-11-15(20)19-7-4-8-22-16-13(9-19)5-3-6-14(16)21-2/h3,5-6,10H,4,7-9,11H2,1-2H3.
What are the key properties of 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 131904264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).