5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine

C17H17BrClN3S — CID 4694350

IUPAC5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESClc1ccccc1CN(Cc1cccnc1)C1=NCC(CBr)S1
InChIInChI=1S/C17H17BrClN3S/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19/h1-7,9,15H,8,10-12H2
InChIKeyYPMGMDKROBZOME-UHFFFAOYSA-N
MW410.77 g/mol
LogP4.60
Rot. Bonds5

About 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine

5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 4694350) has the molecular formula C17H17BrClN3S and a molecular weight of 410.77 g/mol. Its IUPAC name is 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID4694350
Molecular FormulaC17H17BrClN3S
Molecular Weight410.77 g/mol
Exact Mass409.00
IUPAC Name5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESClc1ccccc1CN(Cc1cccnc1)C1=NCC(CBr)S1
InChIInChI=1S/C17H17BrClN3S/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19/h1-7,9,15H,8,10-12H2
InChIKeyYPMGMDKROBZOME-UHFFFAOYSA-N
XLogP4.60
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.77
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037373
[5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide
CID 17132468
1-[(2-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)urea
CID 692924
N-[(2-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 154879239
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62558301
1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4089369
5-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 129041478
3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea
CID 6977195
N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 168853651
(5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 1024029
N-benzyl-2-chloro-N-(pyridin-3-ylmethyl)ethanamine
CID 63389648
N'-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 44998655

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 4694350) is 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine is Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CBr)S1.
What is the InChIKey of 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is YPMGMDKROBZOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3S/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19/h1-7,9,15H,8,10-12H2.
What are the key properties of 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine?
5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 410.77 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 4694350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).