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

C25H25N3O6S — CID 135323488

IUPACN-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(OCCOC2CCCCO2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C25H25N3O6S/c29-23(16-8-9-21-19(13-16)28-24(30)18-5-1-2-6-20(18)34-21)26-14-17-15-27-25(35-17)33-12-11-32-22-7-3-4-10-31-22/h1-2,5-6,8-9,13,15,22H,3-4,7,10-12,14H2,(H,26,29)(H,28,30)
InChIKeyMMSBWYOMUBXZSS-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.35
Rot. Bonds8

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

N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 135323488) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID135323488
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(OCCOC2CCCCO2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C25H25N3O6S/c29-23(16-8-9-21-19(13-16)28-24(30)18-5-1-2-6-20(18)34-21)26-14-17-15-27-25(35-17)33-12-11-32-22-7-3-4-10-31-22/h1-2,5-6,8-9,13,15,22H,3-4,7,10-12,14H2,(H,26,29)(H,28,30)
InChIKeyMMSBWYOMUBXZSS-UHFFFAOYSA-N
XLogP4.35
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719717
N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 140907516
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
6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719518
6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719618
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 118373646
N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126696861
N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716799
6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139415137
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate
CID 159497363
N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716796
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 135323488) is N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1cnc(OCCOC2CCCCO2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2.
What is the InChIKey of N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is MMSBWYOMUBXZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c29-23(16-8-9-21-19(13-16)28-24(30)18-5-1-2-6-20(18)34-21)26-14-17-15-27-25(35-17)33-12-11-32-22-7-3-4-10-31-22/h1-2,5-6,8-9,13,15,22H,3-4,7,10-12,14H2,(H,26,29)(H,28,30).
What are the key properties of N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 135323488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).