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

C14H14ClN3O2S — CID 43553881

IUPACN-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)CCNC(=O)c1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C14H14ClN3O2S/c15-7-11-8-21-14(18-11)10-3-1-9(2-4-10)13(20)17-6-5-12(16)19/h1-4,8H,5-7H2,(H2,16,19)(H,17,20)
InChIKeyWMFQUHRXYYJHIZ-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.15
Rot. Bonds6

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

N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 43553881) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID43553881
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC NameN-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)CCNC(=O)c1ccc(-c2nc(CCl)cs2)cc1
InChIInChI=1S/C14H14ClN3O2S/c15-7-11-8-21-14(18-11)10-3-1-9(2-4-10)13(20)17-6-5-12(16)19/h1-4,8H,5-7H2,(H2,16,19)(H,17,20)
InChIKeyWMFQUHRXYYJHIZ-UHFFFAOYSA-N
XLogP2.15
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N',N'-dimethylbenzohydrazide
CID 83020344
4-bromo-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287449
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide
CID 114913573
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 7518387
4-(dimethylamino)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 47093407
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)benzamide
CID 43319999
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
3,4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287435
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3,4-dimethoxybenzamide
CID 7216582
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-propan-2-yloxybenzamide
CID 7216558
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-nitrobenzamide
CID 35341875

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide (CID 43553881) is N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide is NC(=O)CCNC(=O)c1ccc(-c2nc(CCl)cs2)cc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is WMFQUHRXYYJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c15-7-11-8-21-14(18-11)10-3-1-9(2-4-10)13(20)17-6-5-12(16)19/h1-4,8H,5-7H2,(H2,16,19)(H,17,20).
What are the key properties of N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide?
N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 323.81 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 43553881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).