tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate

C20H24BrN3O4S — CID 58204215

IUPACtert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
SMILESCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C20H24BrN3O4S/c1-11(2)24(23-19(26)28-20(3,4)5)18(25)17-22-16-13-7-6-12(21)10-14(13)27-9-8-15(16)29-17/h6-7,10-11H,8-9H2,1-5H3,(H,23,26)
InChIKeyOOVUDXIIEGCBAX-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate

tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate (PubChem CID 58204215) has the molecular formula C20H24BrN3O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
PubChem CID58204215
Molecular FormulaC20H24BrN3O4S
Molecular Weight482.40 g/mol
Exact Mass481.07
IUPAC Nametert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate
SMILESCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C20H24BrN3O4S/c1-11(2)24(23-19(26)28-20(3,4)5)18(25)17-22-16-13-7-6-12(21)10-14(13)27-9-8-15(16)29-17/h6-7,10-11H,8-9H2,1-5H3,(H,23,26)
InChIKeyOOVUDXIIEGCBAX-UHFFFAOYSA-N
XLogP4.80
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
The IUPAC name of tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate (CID 58204215) is tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
The canonical SMILES for tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate is CC(C)N(NC(=O)OC(C)(C)C)C(=O)c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
The InChIKey is OOVUDXIIEGCBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4S/c1-11(2)24(23-19(26)28-20(3,4)5)18(25)17-22-16-13-7-6-12(21)10-14(13)27-9-8-15(16)29-17/h6-7,10-11H,8-9H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate?
tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate has a molecular weight of 482.40 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl)-propan-2-ylamino]carbamate is sourced from PubChem (CID 58204215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).