3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide

C17H21N3O2S — CID 125160643

IUPAC3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
SMILESC[C@H]1CN(CCC(=O)NCc2nccs2)Cc2ccccc2O1
InChIInChI=1S/C17H21N3O2S/c1-13-11-20(12-14-4-2-3-5-15(14)22-13)8-6-16(21)19-10-17-18-7-9-23-17/h2-5,7,9,13H,6,8,10-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyZZOXQTDHFUUZMQ-ZDUSSCGKSA-N
MW331.44 g/mol
LogP2.43
Rot. Bonds5

About 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide

3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide (PubChem CID 125160643) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
PubChem CID125160643
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
SMILESC[C@H]1CN(CCC(=O)NCc2nccs2)Cc2ccccc2O1
InChIInChI=1S/C17H21N3O2S/c1-13-11-20(12-14-4-2-3-5-15(14)22-13)8-6-16(21)19-10-17-18-7-9-23-17/h2-5,7,9,13H,6,8,10-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyZZOXQTDHFUUZMQ-ZDUSSCGKSA-N
XLogP2.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
The IUPAC name of 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide (CID 125160643) is 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide is C[C@H]1CN(CCC(=O)NCc2nccs2)Cc2ccccc2O1.
What is the InChIKey of 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
The InChIKey is ZZOXQTDHFUUZMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13-11-20(12-14-4-2-3-5-15(14)22-13)8-6-16(21)19-10-17-18-7-9-23-17/h2-5,7,9,13H,6,8,10-12H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide has a molecular weight of 331.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 125160643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).