4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide

C14H12ClN3O2S — CID 106383210

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
SMILESNCC#Cc1ccc(C(=O)NCc2csc(=O)[nH]2)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c15-12-6-10(4-3-9(12)2-1-5-16)13(19)17-7-11-8-21-14(20)18-11/h3-4,6,8H,5,7,16H2,(H,17,19)(H,18,20)
InChIKeyAJLDALGZLLCYKO-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.33
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 106383210) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID106383210
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
SMILESNCC#Cc1ccc(C(=O)NCc2csc(=O)[nH]2)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c15-12-6-10(4-3-9(12)2-1-5-16)13(19)17-7-11-8-21-14(20)18-11/h3-4,6,8H,5,7,16H2,(H,17,19)(H,18,20)
InChIKeyAJLDALGZLLCYKO-UHFFFAOYSA-N
XLogP1.33
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide with MolForge

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Related Compounds

3-(3-aminoprop-1-ynyl)-4-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383203
3-chloro-4-hydroxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103862828
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
6-amino-5-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 103862859
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 81295846
5-(3-aminoprop-1-ynyl)-2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383206
4-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103775053
4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116787631
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406839
3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106381453

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide (CID 106383210) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide is NCC#Cc1ccc(C(=O)NCc2csc(=O)[nH]2)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is AJLDALGZLLCYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-12-6-10(4-3-9(12)2-1-5-16)13(19)17-7-11-8-21-14(20)18-11/h3-4,6,8H,5,7,16H2,(H,17,19)(H,18,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 321.79 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 106383210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).