N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide

C20H24N2O3S — CID 40886980

IUPACN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccs3)ccc21
InChIInChI=1S/C20H24N2O3S/c1-13(2)11-22-15-8-7-14(21-18(23)17-6-5-9-26-17)10-16(15)25-12-20(3,4)19(22)24/h5-10,13H,11-12H2,1-4H3,(H,21,23)
InChIKeyCZNUVWOJOSYEOT-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.41
Rot. Bonds4

About N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide

N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide (PubChem CID 40886980) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide
PubChem CID40886980
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccs3)ccc21
InChIInChI=1S/C20H24N2O3S/c1-13(2)11-22-15-8-7-14(21-18(23)17-6-5-9-26-17)10-16(15)25-12-20(3,4)19(22)24/h5-10,13H,11-12H2,1-4H3,(H,21,23)
InChIKeyCZNUVWOJOSYEOT-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
CID 40886989
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
CID 40886968
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-3-methylphenyl]propanamide
CID 40957186
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
N-[4-[[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]sulfamoyl]-2-fluorophenyl]acetamide
CID 40957193
2-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957067
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 40957234
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
CID 30379022
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886875
4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
CID 30377948

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide (CID 40886980) is N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide is CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccs3)ccc21.
What is the InChIKey of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide?
The InChIKey is CZNUVWOJOSYEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13(2)11-22-15-8-7-14(21-18(23)17-6-5-9-26-17)10-16(15)25-12-20(3,4)19(22)24/h5-10,13H,11-12H2,1-4H3,(H,21,23).
What are the key properties of N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide?
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]thiophene-2-carboxamide is sourced from PubChem (CID 40886980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).