N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

C13H11FN4OS2 — CID 7499608

IUPACN-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESN#CCCN(C(=O)CSc1nncs1)c1ccccc1F
InChIInChI=1S/C13H11FN4OS2/c14-10-4-1-2-5-11(10)18(7-3-6-15)12(19)8-20-13-17-16-9-21-13/h1-2,4-5,9H,3,7-8H2
InChIKeySMYJNMNNRMZJJO-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.72
Rot. Bonds6

About N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 7499608) has the molecular formula C13H11FN4OS2 and a molecular weight of 322.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID7499608
Molecular FormulaC13H11FN4OS2
Molecular Weight322.39 g/mol
Exact Mass322.04
IUPAC NameN-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESN#CCCN(C(=O)CSc1nncs1)c1ccccc1F
InChIInChI=1S/C13H11FN4OS2/c14-10-4-1-2-5-11(10)18(7-3-6-15)12(19)8-20-13-17-16-9-21-13/h1-2,4-5,9H,3,7-8H2
InChIKeySMYJNMNNRMZJJO-UHFFFAOYSA-N
XLogP2.72
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 8621209
N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 41373046
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 30108309
methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596968
N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 38905707
N-benzhydryl-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 41487995
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912722
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55375669
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359
3-bromo-N-(2-cyanoethyl)-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 107518153

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 7499608) is N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is N#CCCN(C(=O)CSc1nncs1)c1ccccc1F.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is SMYJNMNNRMZJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS2/c14-10-4-1-2-5-11(10)18(7-3-6-15)12(19)8-20-13-17-16-9-21-13/h1-2,4-5,9H,3,7-8H2.
What are the key properties of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 322.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 7499608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).