1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine

C18H19BrN2S — CID 53272844

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESBrc1ccc(-c2cnc(CNCC3CC4C=CC3C4)s2)cc1
InChIInChI=1S/C18H19BrN2S/c19-16-5-3-13(4-6-16)17-10-21-18(22-17)11-20-9-15-8-12-1-2-14(15)7-12/h1-6,10,12,14-15,20H,7-9,11H2
InChIKeyAZCQKDNVHRDSLE-UHFFFAOYSA-N
MW375.34 g/mol
LogP4.87
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine (PubChem CID 53272844) has the molecular formula C18H19BrN2S and a molecular weight of 375.34 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine
PubChem CID53272844
Molecular FormulaC18H19BrN2S
Molecular Weight375.34 g/mol
Exact Mass374.05
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESBrc1ccc(-c2cnc(CNCC3CC4C=CC3C4)s2)cc1
InChIInChI=1S/C18H19BrN2S/c19-16-5-3-13(4-6-16)17-10-21-18(22-17)11-20-9-15-8-12-1-2-14(15)7-12/h1-6,10,12,14-15,20H,7-9,11H2
InChIKeyAZCQKDNVHRDSLE-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine (CID 53272844) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine is Brc1ccc(-c2cnc(CNCC3CC4C=CC3C4)s2)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The InChIKey is AZCQKDNVHRDSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2S/c19-16-5-3-13(4-6-16)17-10-21-18(22-17)11-20-9-15-8-12-1-2-14(15)7-12/h1-6,10,12,14-15,20H,7-9,11H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine has a molecular weight of 375.34 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 53272844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).