N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C16H17N3OS2 — CID 102560474

IUPACN-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NC(CCC#N)c1ccccc1
InChIInChI=1S/C16H17N3OS2/c1-11-14(22-16(21)18-11)10-15(20)19-13(8-5-9-17)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyCVFKDFUPZDTOJB-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.82
Rot. Bonds6

About N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 102560474) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID102560474
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC NameN-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NC(CCC#N)c1ccccc1
InChIInChI=1S/C16H17N3OS2/c1-11-14(22-16(21)18-11)10-15(20)19-13(8-5-9-17)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyCVFKDFUPZDTOJB-UHFFFAOYSA-N
XLogP3.82
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide
CID 94194288
N-(4-hydroxybutan-2-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 103825432
2-[(3-cyano-1-phenylpropyl)amino]propanoic acid
CID 19096755
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 107854822
2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 59578769
N-(4-cyano-1-phenylbutyl)-2-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetamide
CID 166256696
N-[2-(2-hydroxyethyl)pentyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 103725485
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
N-(2-hydroxy-1-phenylethyl)-2-(4-methylphenyl)acetamide
CID 63184520
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-2-phenylacetamide;hydrochloride
CID 15983561
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
1-(3-cyano-1-phenylpropyl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea
CID 146091357

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 102560474) is N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)NC(CCC#N)c1ccccc1.
What is the InChIKey of N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is CVFKDFUPZDTOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-11-14(22-16(21)18-11)10-15(20)19-13(8-5-9-17)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 331.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-phenylpropyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 102560474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).