1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine

C14H16BrN3O3S — CID 138519042

IUPAC1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine
SMILESCN(Cc1noc2c(Br)cccc12)SOC1=NOC(C)(C)C1
InChIInChI=1S/C14H16BrN3O3S/c1-14(2)7-12(17-21-14)20-22-18(3)8-11-9-5-4-6-10(15)13(9)19-16-11/h4-6H,7-8H2,1-3H3
InChIKeyVWAJOHMUCXGFIW-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.11
Rot. Bonds4

About 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine

1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine (PubChem CID 138519042) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine
PubChem CID138519042
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine
SMILESCN(Cc1noc2c(Br)cccc12)SOC1=NOC(C)(C)C1
InChIInChI=1S/C14H16BrN3O3S/c1-14(2)7-12(17-21-14)20-22-18(3)8-11-9-5-4-6-10(15)13(9)19-16-11/h4-6H,7-8H2,1-3H3
InChIKeyVWAJOHMUCXGFIW-UHFFFAOYSA-N
XLogP4.11
TPSA60.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine (CID 138519042) is 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine is CN(Cc1noc2c(Br)cccc12)SOC1=NOC(C)(C)C1.
What is the InChIKey of 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine?
The InChIKey is VWAJOHMUCXGFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-14(2)7-12(17-21-14)20-22-18(3)8-11-9-5-4-6-10(15)13(9)19-16-11/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine?
1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine has a molecular weight of 386.27 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,2-benzoxazol-3-yl)-N-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)oxysulfanyl]-N-methylmethanamine is sourced from PubChem (CID 138519042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).