N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C24H15F2N3O4S — CID 137170118

IUPACN-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2cc(F)c(O)c(F)c2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C24H15F2N3O4S/c25-16-7-13(8-17(26)21(16)30)24-28-11-14(34-24)10-27-22(31)12-5-6-20-18(9-12)29-23(32)15-3-1-2-4-19(15)33-20/h1-9,11,30H,10H2,(H,27,31)(H,29,32)
InChIKeyAPGHYNPSSSZLIK-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.08
Rot. Bonds4

About N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 137170118) has the molecular formula C24H15F2N3O4S and a molecular weight of 479.46 g/mol. Its IUPAC name is N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID137170118
Molecular FormulaC24H15F2N3O4S
Molecular Weight479.46 g/mol
Exact Mass479.08
IUPAC NameN-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2cc(F)c(O)c(F)c2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C24H15F2N3O4S/c25-16-7-13(8-17(26)21(16)30)24-28-11-14(34-24)10-27-22(31)12-5-6-20-18(9-12)29-23(32)15-3-1-2-4-19(15)33-20/h1-9,11,30H,10H2,(H,27,31)(H,29,32)
InChIKeyAPGHYNPSSSZLIK-UHFFFAOYSA-N
XLogP5.08
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 137170118) is N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1cnc(-c2cc(F)c(O)c(F)c2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2.
What is the InChIKey of N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is APGHYNPSSSZLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2N3O4S/c25-16-7-13(8-17(26)21(16)30)24-28-11-14(34-24)10-27-22(31)12-5-6-20-18(9-12)29-23(32)15-3-1-2-4-19(15)33-20/h1-9,11,30H,10H2,(H,27,31)(H,29,32).
What are the key properties of N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 137170118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).