N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

C14H18BrN3OS — CID 115370313

IUPACN-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(Br)ccc1-c1nnc(CNC(C)(C)C)s1
InChIInChI=1S/C14H18BrN3OS/c1-14(2,3)16-8-12-17-18-13(20-12)10-6-5-9(15)7-11(10)19-4/h5-7,16H,8H2,1-4H3
InChIKeyJSKPFKNZPALQTB-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.86
Rot. Bonds4

About N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 115370313) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID115370313
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC NameN-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(Br)ccc1-c1nnc(CNC(C)(C)C)s1
InChIInChI=1S/C14H18BrN3OS/c1-14(2,3)16-8-12-17-18-13(20-12)10-6-5-9(15)7-11(10)19-4/h5-7,16H,8H2,1-4H3
InChIKeyJSKPFKNZPALQTB-UHFFFAOYSA-N
XLogP3.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 115370308
5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732958
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 107942017
N-[[2-(2-methoxy-4-methylphenyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106793138
2-methyl-N-[[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 79818648
N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 81307865
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 107942008
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
(5-bromo-2-methoxyphenoxy)-tert-butyl-dimethylsilane
CID 10980049
2-(5-bromo-2-methoxyphenyl)-5-(1-bromopropyl)-1,3,4-thiadiazole
CID 112742087
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624786

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 115370313) is N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is COc1cc(Br)ccc1-c1nnc(CNC(C)(C)C)s1.
What is the InChIKey of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is JSKPFKNZPALQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-14(2,3)16-8-12-17-18-13(20-12)10-6-5-9(15)7-11(10)19-4/h5-7,16H,8H2,1-4H3.
What are the key properties of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 356.29 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115370313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).