N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine

C12H14BrN3OS — CID 63809489

IUPACN-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1Sc1nnc(C)o1
InChIInChI=1S/C12H14BrN3OS/c1-3-14-7-9-4-5-10(13)6-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3
InChIKeyBBICVUCWJMSRKU-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.40
Rot. Bonds5

About N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine

N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine (PubChem CID 63809489) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
PubChem CID63809489
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC NameN-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1Sc1nnc(C)o1
InChIInChI=1S/C12H14BrN3OS/c1-3-14-7-9-4-5-10(13)6-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3
InChIKeyBBICVUCWJMSRKU-UHFFFAOYSA-N
XLogP3.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 55053396
N-[1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62255258
N-ethyl-1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62255614
N-[1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62255615
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 63807726
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63808250
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63808601
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63809137
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 63809138
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 63809486
1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 63809668
N-[[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 108312099

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine (CID 63809489) is N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine is CCNCc1ccc(Br)cc1Sc1nnc(C)o1.
What is the InChIKey of N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is BBICVUCWJMSRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-3-14-7-9-4-5-10(13)6-11(9)18-12-16-15-8(2)17-12/h4-6,14H,3,7H2,1-2H3.
What are the key properties of N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine?
N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine has a molecular weight of 328.24 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63809489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).