N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

C13H12ClN3O2S — CID 108768191

IUPACN-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1)Nc1nc(CCl)cs1
InChIInChI=1S/C13H12ClN3O2S/c14-6-10-8-20-13(16-10)17-11(18)7-15-12(19)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,19)(H,16,17,18)
InChIKeyNHSHYKHTLFVECE-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.25
Rot. Bonds5

About N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 108768191) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID108768191
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC NameN-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1)Nc1nc(CCl)cs1
InChIInChI=1S/C13H12ClN3O2S/c14-6-10-8-20-13(16-10)17-11(18)7-15-12(19)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,19)(H,16,17,18)
InChIKeyNHSHYKHTLFVECE-UHFFFAOYSA-N
XLogP2.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
N-[2-oxo-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylbenzamide
CID 37019362
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
N-[4-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 29370806
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 43140266
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 19256575
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
CID 79692806
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7042872
N-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 58965385
4-chloro-N-[2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 42934456
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108745935
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 108768191) is N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccccc1)Nc1nc(CCl)cs1.
What is the InChIKey of N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is NHSHYKHTLFVECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c14-6-10-8-20-13(16-10)17-11(18)7-15-12(19)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,19)(H,16,17,18).
What are the key properties of N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 309.78 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 108768191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).