N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide

C24H26N2O2S — CID 26345173

IUPACN-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide
SMILESO=C(CCc1cccs1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1
InChIInChI=1S/C24H26N2O2S/c27-24(13-12-21-10-6-16-29-21)25-14-15-26-17-20-9-4-5-11-22(20)28-23(18-26)19-7-2-1-3-8-19/h1-11,16,23H,12-15,17-18H2,(H,25,27)/t23-/m1/s1
InChIKeyDYDGZGNHYMHJIX-HSZRJFAPSA-N
MW406.55 g/mol
LogP4.43
Rot. Bonds7

About N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide

N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 26345173) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide
PubChem CID26345173
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC NameN-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide
SMILESO=C(CCc1cccs1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1
InChIInChI=1S/C24H26N2O2S/c27-24(13-12-21-10-6-16-29-21)25-14-15-26-17-20-9-4-5-11-22(20)28-23(18-26)19-7-2-1-3-8-19/h1-11,16,23H,12-15,17-18H2,(H,25,27)/t23-/m1/s1
InChIKeyDYDGZGNHYMHJIX-HSZRJFAPSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
CID 45199672
N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45231812
N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]-3-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 28634478
2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
CID 56856601
4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide
CID 42421062
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 45172409
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45166999
N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45226832
N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
CID 45218410
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide
CID 42364220
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
CID 29208958

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide (CID 26345173) is N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide is O=C(CCc1cccs1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1.
What is the InChIKey of N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is DYDGZGNHYMHJIX-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-24(13-12-21-10-6-16-29-21)25-14-15-26-17-20-9-4-5-11-22(20)28-23(18-26)19-7-2-1-3-8-19/h1-11,16,23H,12-15,17-18H2,(H,25,27)/t23-/m1/s1.
What are the key properties of N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide?
N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 406.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 26345173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).