N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C21H18FN3O4S — CID 18200648

IUPACN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3C(=O)CCOc4ccccc43)n2)cc1F
InChIInChI=1S/C21H18FN3O4S/c1-28-17-7-6-13(10-14(17)22)15-12-30-21(23-15)24-19(26)11-25-16-4-2-3-5-18(16)29-9-8-20(25)27/h2-7,10,12H,8-9,11H2,1H3,(H,23,24,26)
InChIKeyDMELWEXPEKRULV-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.71
Rot. Bonds5

About N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 18200648) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID18200648
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC NameN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CN3C(=O)CCOc4ccccc43)n2)cc1F
InChIInChI=1S/C21H18FN3O4S/c1-28-17-7-6-13(10-14(17)22)15-12-30-21(23-15)24-19(26)11-25-16-4-2-3-5-18(16)29-9-8-20(25)27/h2-7,10,12H,8-9,11H2,1H3,(H,23,24,26)
InChIKeyDMELWEXPEKRULV-UHFFFAOYSA-N
XLogP3.71
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 18127599
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 959115
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 7583100
2-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55382357
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 41220887
2-(4-chlorophenoxy)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 54858677
5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 24548053
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175752
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9208520
(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27993272
(E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55437889

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 18200648) is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is COc1ccc(-c2csc(NC(=O)CN3C(=O)CCOc4ccccc43)n2)cc1F.
What is the InChIKey of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is DMELWEXPEKRULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-28-17-7-6-13(10-14(17)22)15-12-30-21(23-15)24-19(26)11-25-16-4-2-3-5-18(16)29-9-8-20(25)27/h2-7,10,12H,8-9,11H2,1H3,(H,23,24,26).
What are the key properties of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 427.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 18200648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).