N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine

C13H11BrN2OS — CID 28676136

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3ccc(Br)s3)ccc2o1
InChIInChI=1S/C13H11BrN2OS/c1-8-16-11-6-9(2-4-12(11)17-8)15-7-10-3-5-13(14)18-10/h2-6,15H,7H2,1H3
InChIKeyQFSRZWSNUDOFSQ-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.57
Rot. Bonds3

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

N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine (PubChem CID 28676136) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
PubChem CID28676136
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3ccc(Br)s3)ccc2o1
InChIInChI=1S/C13H11BrN2OS/c1-8-16-11-6-9(2-4-12(11)17-8)15-7-10-3-5-13(14)18-10/h2-6,15H,7H2,1H3
InChIKeyQFSRZWSNUDOFSQ-UHFFFAOYSA-N
XLogP4.57
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 102831114
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-methyl-N-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-5-amine
CID 115212658
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
CID 79553695
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939
N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682780
6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]pyridin-3-ol
CID 79775669
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
2-fluoro-6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]phenol
CID 115951019
2-cyclopropyl-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzoxazol-5-amine
CID 62345894

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine (CID 28676136) is N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine is Cc1nc2cc(NCc3ccc(Br)s3)ccc2o1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
The InChIKey is QFSRZWSNUDOFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-8-16-11-6-9(2-4-12(11)17-8)15-7-10-3-5-13(14)18-10/h2-6,15H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine?
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine has a molecular weight of 323.22 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 28676136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).