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

C17H18ClI2N3S — CID 127037373

IUPACN-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESClc1ccccc1CN(Cc1cccnc1)C1=NCC(CI)S1.I
InChIInChI=1S/C17H17ClIN3S.HI/c18-16-6-2-1-5-14(16)12-22(11-13-4-3-7-20-9-13)17-21-10-15(8-19)23-17;/h1-7,9,15H,8,10-12H2;1H
InChIKeyUNYUXVBTBKWEDI-UHFFFAOYSA-N
MW585.68 g/mol
LogP5.26
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (PubChem CID 127037373) has the molecular formula C17H18ClI2N3S and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
PubChem CID127037373
Molecular FormulaC17H18ClI2N3S
Molecular Weight585.68 g/mol
Exact Mass584.90
IUPAC NameN-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESClc1ccccc1CN(Cc1cccnc1)C1=NCC(CI)S1.I
InChIInChI=1S/C17H17ClIN3S.HI/c18-16-6-2-1-5-14(16)12-22(11-13-4-3-7-20-9-13)17-21-10-15(8-19)23-17;/h1-7,9,15H,8,10-12H2;1H
InChIKeyUNYUXVBTBKWEDI-UHFFFAOYSA-N
XLogP5.26
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (CID 127037373) is N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CI)S1.I.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The InChIKey is UNYUXVBTBKWEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClIN3S.HI/c18-16-6-2-1-5-14(16)12-22(11-13-4-3-7-20-9-13)17-21-10-15(8-19)23-17;/h1-7,9,15H,8,10-12H2;1H.
What are the key properties of N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide has a molecular weight of 585.68 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is sourced from PubChem (CID 127037373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).