N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C16H18FN3O2S — CID 138992824

IUPACN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCc1cnc(CNC(=O)N2CCOc3cccc(F)c3C2)s1
InChIInChI=1S/C16H18FN3O2S/c1-2-11-8-18-15(23-11)9-19-16(21)20-6-7-22-14-5-3-4-13(17)12(14)10-20/h3-5,8H,2,6-7,9-10H2,1H3,(H,19,21)
InChIKeyLQXTYBIQLVBVEC-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.95
Rot. Bonds3

About N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 138992824) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID138992824
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCc1cnc(CNC(=O)N2CCOc3cccc(F)c3C2)s1
InChIInChI=1S/C16H18FN3O2S/c1-2-11-8-18-15(23-11)9-19-16(21)20-6-7-22-14-5-3-4-13(17)12(14)10-20/h3-5,8H,2,6-7,9-10H2,1H3,(H,19,21)
InChIKeyLQXTYBIQLVBVEC-UHFFFAOYSA-N
XLogP2.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide with MolForge

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Related Compounds

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]morpholine-4-carboxamide
CID 113246126
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]azepane-1-carboxamide
CID 71867664
6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 132972002
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoropyridine-3-carboxamide
CID 103718321
1-(2,6-difluorophenyl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]ethanol
CID 111614486
(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone
CID 128987514
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 71867667
3-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110235
1-amino-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814833
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
3-(2,3-dihydro-1-benzofuran-3-yl)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 71981686
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 138022873

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 138992824) is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CCc1cnc(CNC(=O)N2CCOc3cccc(F)c3C2)s1.
What is the InChIKey of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is LQXTYBIQLVBVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-2-11-8-18-15(23-11)9-19-16(21)20-6-7-22-14-5-3-4-13(17)12(14)10-20/h3-5,8H,2,6-7,9-10H2,1H3,(H,19,21).
What are the key properties of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 138992824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).