N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C16H18N4OS2 — CID 95616754

IUPACN-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESC[C@@H](CC#N)Sc1ccccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C16H18N4OS2/c1-12(7-8-17)23-14-6-4-3-5-13(14)19-15(21)11-22-16-18-9-10-20(16)2/h3-6,9-10,12H,7,11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyGBPIDDBMFMLWJH-LBPRGKRZSA-N
MW346.48 g/mol
LogP3.55
Rot. Bonds7

About N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 95616754) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID95616754
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC NameN-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESC[C@@H](CC#N)Sc1ccccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C16H18N4OS2/c1-12(7-8-17)23-14-6-4-3-5-13(14)19-15(21)11-22-16-18-9-10-20(16)2/h3-6,9-10,12H,7,11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyGBPIDDBMFMLWJH-LBPRGKRZSA-N
XLogP3.55
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 97313241
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 97313247
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 97313258
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 56803588
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 95616758
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 75467218
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 97313264
[(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 40561405
1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea
CID 99713940
N-(2-ethoxy-3-pyridinyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 51096694
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 125130723

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 95616754) is N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is C[C@@H](CC#N)Sc1ccccc1NC(=O)CSc1nccn1C.
What is the InChIKey of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is GBPIDDBMFMLWJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-12(7-8-17)23-14-6-4-3-5-13(14)19-15(21)11-22-16-18-9-10-20(16)2/h3-6,9-10,12H,7,11H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 346.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 95616754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).