2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

C12H12ClN3OS — CID 170911206

IUPAC2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(Cc2nnc(NC(=O)CCl)s2)cc1
InChIInChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)6-11-15-16-12(18-11)14-10(17)7-13/h2-5H,6-7H2,1H3,(H,14,16,17)
InChIKeyLUBWXRUVCUFDMQ-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.61
Rot. Bonds4

About 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 170911206) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID170911206
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(Cc2nnc(NC(=O)CCl)s2)cc1
InChIInChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)6-11-15-16-12(18-11)14-10(17)7-13/h2-5H,6-7H2,1H3,(H,14,16,17)
InChIKeyLUBWXRUVCUFDMQ-UHFFFAOYSA-N
XLogP2.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738
1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368
2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
CID 138033239
3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
CID 122079786
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 3929087
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119938862

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 170911206) is 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(Cc2nnc(NC(=O)CCl)s2)cc1.
What is the InChIKey of 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is LUBWXRUVCUFDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)6-11-15-16-12(18-11)14-10(17)7-13/h2-5H,6-7H2,1H3,(H,14,16,17).
What are the key properties of 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 281.77 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 170911206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).