N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

C14H14N4OS3 — CID 97313247

IUPACN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)CSc1nncs1
InChIInChI=1S/C14H14N4OS3/c1-10(6-7-15)22-12-5-3-2-4-11(12)17-13(19)8-20-14-18-16-9-21-14/h2-5,9-10H,6,8H2,1H3,(H,17,19)/t10-/m1/s1
InChIKeyUDTQOUABZUYLGQ-SNVBAGLBSA-N
MW350.49 g/mol
LogP3.66
Rot. Bonds7

About N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 97313247) has the molecular formula C14H14N4OS3 and a molecular weight of 350.49 g/mol. Its IUPAC name is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID97313247
Molecular FormulaC14H14N4OS3
Molecular Weight350.49 g/mol
Exact Mass350.03
IUPAC NameN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)CSc1nncs1
InChIInChI=1S/C14H14N4OS3/c1-10(6-7-15)22-12-5-3-2-4-11(12)17-13(19)8-20-14-18-16-9-21-14/h2-5,9-10H,6,8H2,1H3,(H,17,19)/t10-/m1/s1
InChIKeyUDTQOUABZUYLGQ-SNVBAGLBSA-N
XLogP3.66
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 97313247) is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is C[C@H](CC#N)Sc1ccccc1NC(=O)CSc1nncs1.
What is the InChIKey of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is UDTQOUABZUYLGQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14N4OS3/c1-10(6-7-15)22-12-5-3-2-4-11(12)17-13(19)8-20-14-18-16-9-21-14/h2-5,9-10H,6,8H2,1H3,(H,17,19)/t10-/m1/s1.
What are the key properties of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 350.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 97313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).