tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate

C15H18FN3O4S — CID 18696247

IUPACtert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)c(C(N)=O)c12
InChIInChI=1S/C15H18FN3O4S/c1-15(2,3)22-14(21)18-6-7-24-13-11-9(23-19-13)5-4-8(16)10(11)12(17)20/h4-5H,6-7H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyJVVSMHYBVCZZOM-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate

tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate (PubChem CID 18696247) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
PubChem CID18696247
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Nametert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)c(C(N)=O)c12
InChIInChI=1S/C15H18FN3O4S/c1-15(2,3)22-14(21)18-6-7-24-13-11-9(23-19-13)5-4-8(16)10(11)12(17)20/h4-5H,6-7H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyJVVSMHYBVCZZOM-UHFFFAOYSA-N
XLogP2.68
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate (CID 18696247) is tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSc1noc2ccc(F)c(C(N)=O)c12.
What is the InChIKey of tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
The InChIKey is JVVSMHYBVCZZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-15(2,3)22-14(21)18-6-7-24-13-11-9(23-19-13)5-4-8(16)10(11)12(17)20/h4-5H,6-7H2,1-3H3,(H2,17,20)(H,18,21).
What are the key properties of tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate has a molecular weight of 355.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-carbamoyl-5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 18696247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).