N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine

C16H11BrN4OS — CID 108777022

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine
SMILESCN(c1nc2ccccc2o1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H11BrN4OS/c1-21(15-18-12-4-2-3-5-13(12)22-15)16-20-19-14(23-16)10-6-8-11(17)9-7-10/h2-9H,1H3
InChIKeyBOUNVXGHZZIJCI-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.88
Rot. Bonds3

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine (PubChem CID 108777022) has the molecular formula C16H11BrN4OS and a molecular weight of 387.26 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine
PubChem CID108777022
Molecular FormulaC16H11BrN4OS
Molecular Weight387.26 g/mol
Exact Mass385.98
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine
SMILESCN(c1nc2ccccc2o1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H11BrN4OS/c1-21(15-18-12-4-2-3-5-13(12)22-15)16-20-19-14(23-16)10-6-8-11(17)9-7-10/h2-9H,1H3
InChIKeyBOUNVXGHZZIJCI-UHFFFAOYSA-N
XLogP4.88
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine (CID 108777022) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine is CN(c1nc2ccccc2o1)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine?
The InChIKey is BOUNVXGHZZIJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4OS/c1-21(15-18-12-4-2-3-5-13(12)22-15)16-20-19-14(23-16)10-6-8-11(17)9-7-10/h2-9H,1H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine has a molecular weight of 387.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 108777022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).