2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid

C25H33N3O5S — CID 21271462

IUPAC2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
SMILESCN(CCC1CN(C)C(=S)c2cccnc2O1)Cc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3OS.C2H2O4/c1-23(2,3)18-10-8-17(9-11-18)15-25(4)14-12-19-16-26(5)22(28)20-7-6-13-24-21(20)27-19;3-1(4)2(5)6/h6-11,13,19H,12,14-16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyUZPABVCKWPPSMO-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid

2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid (PubChem CID 21271462) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid.

Molecular Properties

Compound Name2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
PubChem CID21271462
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
SMILESCN(CCC1CN(C)C(=S)c2cccnc2O1)Cc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3OS.C2H2O4/c1-23(2,3)18-10-8-17(9-11-18)15-25(4)14-12-19-16-26(5)22(28)20-7-6-13-24-21(20)27-19;3-1(4)2(5)6/h6-11,13,19H,12,14-16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyUZPABVCKWPPSMO-UHFFFAOYSA-N
XLogP3.43
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
CID 14098494
but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 70352979
N-benzyl-N-methyl-2-[(2R)-oxiran-2-yl]ethanamine;N-benzyl-N-methyl-2-[(2S)-oxiran-2-yl]ethanamine
CID 161280376
3-[(4-tert-butylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 43186214
2-bromo-N-[(4-tert-butylphenyl)methyl]-N-methylethanamine
CID 80674852
1-(3-amino-2-pyridinyl)-2-(4-tert-butylphenyl)ethanone
CID 116613833
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
2-[(4-tert-butylphenyl)methyl-methylamino]-1-(2-hydroxyphenyl)ethanone
CID 18333926
2-(2,3-dihydropyrido[3,2-f][1,4]oxazepin-2-yl)-N,N-dimethylethanamine
CID 70352462
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134032
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
The IUPAC name of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid (CID 21271462) is 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid.
What is the SMILES notation for 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
The canonical SMILES for 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid is CN(CCC1CN(C)C(=S)c2cccnc2O1)Cc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
The InChIKey is UZPABVCKWPPSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS.C2H2O4/c1-23(2,3)18-10-8-17(9-11-18)15-25(4)14-12-19-16-26(5)22(28)20-7-6-13-24-21(20)27-19;3-1(4)2(5)6/h6-11,13,19H,12,14-16H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid has a molecular weight of 487.62 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid is sourced from PubChem (CID 21271462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).