tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate

C18H25N3O5S — CID 84551855

IUPACtert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCN1C(=O)COc2cc(NC(=O)CSCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(24)19-7-8-27-11-15(22)20-12-5-6-13-14(9-12)25-10-16(23)21(13)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,24)(H,20,22)
InChIKeyJBZYVVTVAZAECZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.24
Rot. Bonds6

About tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84551855) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84551855
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCN1C(=O)COc2cc(NC(=O)CSCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(24)19-7-8-27-11-15(22)20-12-5-6-13-14(9-12)25-10-16(23)21(13)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,24)(H,20,22)
InChIKeyJBZYVVTVAZAECZ-UHFFFAOYSA-N
XLogP2.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate
CID 84554050
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731
2-(2,4-dimethoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
CID 84554768
N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
CID 7747573
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
N-(3,4-dimethylphenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770445

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate (CID 84551855) is tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate is CN1C(=O)COc2cc(NC(=O)CSCCNC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is JBZYVVTVAZAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)26-17(24)19-7-8-27-11-15(22)20-12-5-6-13-14(9-12)25-10-16(23)21(13)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,24)(H,20,22).
What are the key properties of tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84551855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).