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

C20H27N3O2S — CID 42372483

IUPAC3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
SMILESCCCC[C@H]1CN(CCC(=O)NCc2nccs2)Cc2ccccc2O1
InChIInChI=1S/C20H27N3O2S/c1-2-3-7-17-15-23(14-16-6-4-5-8-18(16)25-17)11-9-19(24)22-13-20-21-10-12-26-20/h4-6,8,10,12,17H,2-3,7,9,11,13-15H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyMDAOMJJQBBBEDK-KRWDZBQOSA-N
MW373.52 g/mol
LogP3.60
Rot. Bonds8

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

3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide (PubChem CID 42372483) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
PubChem CID42372483
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
SMILESCCCC[C@H]1CN(CCC(=O)NCc2nccs2)Cc2ccccc2O1
InChIInChI=1S/C20H27N3O2S/c1-2-3-7-17-15-23(14-16-6-4-5-8-18(16)25-17)11-9-19(24)22-13-20-21-10-12-26-20/h4-6,8,10,12,17H,2-3,7,9,11,13-15H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyMDAOMJJQBBBEDK-KRWDZBQOSA-N
XLogP3.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 125160643
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 42248010
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 126465143
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42168328
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-pyridin-2-ylpropan-2-yl)propanamide
CID 45240920
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
CID 45180628
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
CID 42439749
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45189873
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
The IUPAC name of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide (CID 42372483) is 3-[(2S)-2-butyl-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-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide is CCCC[C@H]1CN(CCC(=O)NCc2nccs2)Cc2ccccc2O1.
What is the InChIKey of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
The InChIKey is MDAOMJJQBBBEDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-2-3-7-17-15-23(14-16-6-4-5-8-18(16)25-17)11-9-19(24)22-13-20-21-10-12-26-20/h4-6,8,10,12,17H,2-3,7,9,11,13-15H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide?
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide has a molecular weight of 373.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 42372483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).