N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine

C14H13BrN2O2S — CID 61281502

IUPACN-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
SMILESBrc1cc(-c2nc(CNC3CC3)cs2)cc2c1OCO2
InChIInChI=1S/C14H13BrN2O2S/c15-11-3-8(4-12-13(11)19-7-18-12)14-17-10(6-20-14)5-16-9-1-2-9/h3-4,6,9,16H,1-2,5,7H2
InChIKeyYZRHYLWFWZZEKR-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.55
Rot. Bonds4

About N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine

N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine (PubChem CID 61281502) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
PubChem CID61281502
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC NameN-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
SMILESBrc1cc(-c2nc(CNC3CC3)cs2)cc2c1OCO2
InChIInChI=1S/C14H13BrN2O2S/c15-11-3-8(4-12-13(11)19-7-18-12)14-17-10(6-20-14)5-16-9-1-2-9/h3-4,6,9,16H,1-2,5,7H2
InChIKeyYZRHYLWFWZZEKR-UHFFFAOYSA-N
XLogP3.55
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326631
N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 66423090
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 119114196
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64544710
N-[[2-(4-cyclopropylphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 79980823
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
CID 115593290
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
N-[[2-(2-methylquinolin-6-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 105379279
N-[[2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 55039282
2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
CID 43143705
N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 60716130
N-[[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61282037

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine (CID 61281502) is N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine is Brc1cc(-c2nc(CNC3CC3)cs2)cc2c1OCO2.
What is the InChIKey of N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The InChIKey is YZRHYLWFWZZEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-11-3-8(4-12-13(11)19-7-18-12)14-17-10(6-20-14)5-16-9-1-2-9/h3-4,6,9,16H,1-2,5,7H2.
What are the key properties of N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine has a molecular weight of 353.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 61281502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).