N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine

C16H12Cl3N3S — CID 53273297

IUPACN-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
SMILESClc1ccc(CNCc2ncc(-c3cccnc3Cl)s2)c(Cl)c1
InChIInChI=1S/C16H12Cl3N3S/c17-11-4-3-10(13(18)6-11)7-20-9-15-22-8-14(23-15)12-2-1-5-21-16(12)19/h1-6,8,20H,7,9H2
InChIKeyXFVFKUYSNMSRAW-UHFFFAOYSA-N
MW384.72 g/mol
LogP5.46
Rot. Bonds5

About N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine

N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine (PubChem CID 53273297) has the molecular formula C16H12Cl3N3S and a molecular weight of 384.72 g/mol. Its IUPAC name is N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
PubChem CID53273297
Molecular FormulaC16H12Cl3N3S
Molecular Weight384.72 g/mol
Exact Mass382.98
IUPAC NameN-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
SMILESClc1ccc(CNCc2ncc(-c3cccnc3Cl)s2)c(Cl)c1
InChIInChI=1S/C16H12Cl3N3S/c17-11-4-3-10(13(18)6-11)7-20-9-15-22-8-14(23-15)12-2-1-5-21-16(12)19/h1-6,8,20H,7,9H2
InChIKeyXFVFKUYSNMSRAW-UHFFFAOYSA-N
XLogP5.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.72
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 53271610
1-(2,4-dichlorophenyl)-N-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]methanamine
CID 53272623
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 53271591
2-(2,4-dichlorophenyl)-N-[(5-pyridin-3-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53272585
N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine
CID 53273220
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 104878329
4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272489
2-(2,4-dichlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272468
N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidin-1-amine
CID 53273243
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271520
2-(3-chlorophenyl)-N-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272301
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2-fluorophenyl)methanamine
CID 53271511

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine?
The IUPAC name of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine (CID 53273297) is N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine.
What is the SMILES notation for N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine?
The canonical SMILES for N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine is Clc1ccc(CNCc2ncc(-c3cccnc3Cl)s2)c(Cl)c1.
What is the InChIKey of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine?
The InChIKey is XFVFKUYSNMSRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3S/c17-11-4-3-10(13(18)6-11)7-20-9-15-22-8-14(23-15)12-2-1-5-21-16(12)19/h1-6,8,20H,7,9H2.
What are the key properties of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine?
N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine has a molecular weight of 384.72 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine is sourced from PubChem (CID 53273297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).