N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide

C22H23N3O3S — CID 45166155

IUPACN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1C1CN(CCNC(=O)c2cscn2)Cc2ccccc2O1
InChIInChI=1S/C22H23N3O3S/c1-27-20-9-5-3-7-17(20)21-13-25(12-16-6-2-4-8-19(16)28-21)11-10-23-22(26)18-14-29-15-24-18/h2-9,14-15,21H,10-13H2,1H3,(H,23,26)
InChIKeyVIKXHOAKBXELFO-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.52
Rot. Bonds6

About N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide

N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 45166155) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID45166155
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1C1CN(CCNC(=O)c2cscn2)Cc2ccccc2O1
InChIInChI=1S/C22H23N3O3S/c1-27-20-9-5-3-7-17(20)21-13-25(12-16-6-2-4-8-19(16)28-21)11-10-23-22(26)18-14-29-15-24-18/h2-9,14-15,21H,10-13H2,1H3,(H,23,26)
InChIKeyVIKXHOAKBXELFO-UHFFFAOYSA-N
XLogP3.52
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide (CID 45166155) is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide is COc1ccccc1C1CN(CCNC(=O)c2cscn2)Cc2ccccc2O1.
What is the InChIKey of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VIKXHOAKBXELFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-27-20-9-5-3-7-17(20)21-13-25(12-16-6-2-4-8-19(16)28-21)11-10-23-22(26)18-14-29-15-24-18/h2-9,14-15,21H,10-13H2,1H3,(H,23,26).
What are the key properties of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide?
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45166155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).