(2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide

C19H24N2O3S — CID 95226704

IUPAC(2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
SMILESCCNC(=O)[C@H](C)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C19H24N2O3S/c1-4-20-19(23)13(3)21-7-8-24-18-15(11-21)9-14(10-16(18)22)17-6-5-12(2)25-17/h5-6,9-10,13,22H,4,7-8,11H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyJCYZURBYEQYLNQ-ZDUSSCGKSA-N
MW360.48 g/mol
LogP3.15
Rot. Bonds4

About (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide

(2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (PubChem CID 95226704) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
PubChem CID95226704
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
SMILESCCNC(=O)[C@H](C)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C19H24N2O3S/c1-4-20-19(23)13(3)21-7-8-24-18-15(11-21)9-14(10-16(18)22)17-6-5-12(2)25-17/h5-6,9-10,13,22H,4,7-8,11H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyJCYZURBYEQYLNQ-ZDUSSCGKSA-N
XLogP3.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
CID 95227535
methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
CID 95201616
(2S)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
CID 95228854
N-[4-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutan-2-yl]acetamide
CID 56700989
N-[(2R)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide
CID 56707988
1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
CID 56751039
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 56742082
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 56760499
4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738140
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 56709474

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The IUPAC name of (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (CID 95226704) is (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The canonical SMILES for (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide is CCNC(=O)[C@H](C)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1.
What is the InChIKey of (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The InChIKey is JCYZURBYEQYLNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-4-20-19(23)13(3)21-7-8-24-18-15(11-21)9-14(10-16(18)22)17-6-5-12(2)25-17/h5-6,9-10,13,22H,4,7-8,11H2,1-3H3,(H,20,23)/t13-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
(2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide has a molecular weight of 360.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide is sourced from PubChem (CID 95226704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).