N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

C14H13ClFN3OS2 — CID 46516917

IUPACN-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nnc(SCc2c(F)cccc2Cl)s1)C1CC1
InChIInChI=1S/C14H13ClFN3OS2/c1-8(20)19(9-5-6-9)13-17-18-14(22-13)21-7-10-11(15)3-2-4-12(10)16/h2-4,9H,5-7H2,1H3
InChIKeyZVGLKUANIZSNDC-UHFFFAOYSA-N
MW357.86 g/mol
LogP4.14
Rot. Bonds5

About N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (PubChem CID 46516917) has the molecular formula C14H13ClFN3OS2 and a molecular weight of 357.86 g/mol. Its IUPAC name is N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
PubChem CID46516917
Molecular FormulaC14H13ClFN3OS2
Molecular Weight357.86 g/mol
Exact Mass357.02
IUPAC NameN-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nnc(SCc2c(F)cccc2Cl)s1)C1CC1
InChIInChI=1S/C14H13ClFN3OS2/c1-8(20)19(9-5-6-9)13-17-18-14(22-13)21-7-10-11(15)3-2-4-12(10)16/h2-4,9H,5-7H2,1H3
InChIKeyZVGLKUANIZSNDC-UHFFFAOYSA-N
XLogP4.14
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 60603393
3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631405
N-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
N-cyclopropyl-N-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 24630360
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
CID 32669466
N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 55556911
N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 8783391
N-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 55986108
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 33042952
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
CID 24629119
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514692
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The IUPAC name of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (CID 46516917) is N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is CC(=O)N(c1nnc(SCc2c(F)cccc2Cl)s1)C1CC1.
What is the InChIKey of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The InChIKey is ZVGLKUANIZSNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3OS2/c1-8(20)19(9-5-6-9)13-17-18-14(22-13)21-7-10-11(15)3-2-4-12(10)16/h2-4,9H,5-7H2,1H3.
What are the key properties of N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide has a molecular weight of 357.86 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 46516917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).