4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide

C12H9ClN4OS — CID 81295846

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2nncs2)cc1Cl
InChIInChI=1S/C12H9ClN4OS/c13-10-6-9(4-3-8(10)2-1-5-14)11(18)16-12-17-15-7-19-12/h3-4,6-7H,5,14H2,(H,16,17,18)
InChIKeyRXVVTBVFYLXAEY-UHFFFAOYSA-N
MW292.75 g/mol
LogP1.75
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 81295846) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID81295846
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2nncs2)cc1Cl
InChIInChI=1S/C12H9ClN4OS/c13-10-6-9(4-3-8(10)2-1-5-14)11(18)16-12-17-15-7-19-12/h3-4,6-7H,5,14H2,(H,16,17,18)
InChIKeyRXVVTBVFYLXAEY-UHFFFAOYSA-N
XLogP1.75
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 81295664
4-bromo-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 80973968
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
CID 81292464
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-fluoro-2-pyridinyl)benzamide
CID 81294398
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383210
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
3,4-dimethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 739253
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 81295846) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide is NCC#Cc1ccc(C(=O)Nc2nncs2)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is RXVVTBVFYLXAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c13-10-6-9(4-3-8(10)2-1-5-14)11(18)16-12-17-15-7-19-12/h3-4,6-7H,5,14H2,(H,16,17,18).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 292.75 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 81295846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).