N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C22H26N2O5S — CID 45166999

IUPACN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C22H26N2O5S/c25-19-15-30(27,28)14-18(19)23-22(26)10-11-24-12-17-8-4-5-9-20(17)29-21(13-24)16-6-2-1-3-7-16/h1-9,18-19,21,25H,10-15H2,(H,23,26)/t18-,19-,21?/m1/s1
InChIKeyMOKMXPMRHRIVCF-AQFHOAJTSA-N
MW430.53 g/mol
LogP1.29
Rot. Bonds5

About N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 45166999) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID45166999
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C22H26N2O5S/c25-19-15-30(27,28)14-18(19)23-22(26)10-11-24-12-17-8-4-5-9-20(17)29-21(13-24)16-6-2-1-3-7-16/h1-9,18-19,21,25H,10-15H2,(H,23,26)/t18-,19-,21?/m1/s1
InChIKeyMOKMXPMRHRIVCF-AQFHOAJTSA-N
XLogP1.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 45224468
N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide
CID 26345173
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
N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
CID 45199672
(2R)-4-(cyclopropylmethyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42423634
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 118760261
[5-[(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]furan-2-yl]methanol
CID 56853664
N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45226832
3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one
CID 26333878
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45202977
4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide
CID 42421062

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of 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) is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is O=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)N[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is MOKMXPMRHRIVCF-AQFHOAJTSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-19-15-30(27,28)14-18(19)23-22(26)10-11-24-12-17-8-4-5-9-20(17)29-21(13-24)16-6-2-1-3-7-16/h1-9,18-19,21,25H,10-15H2,(H,23,26)/t18-,19-,21?/m1/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 430.53 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 45166999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).