2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide

C19H23N5O2S2 — CID 96510597

IUPAC2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@H]3CCSC3=O)nnc2N2CCCC2)cc1
InChIInChI=1S/C19H23N5O2S2/c1-13-4-6-14(7-5-13)24-18(23-9-2-3-10-23)21-22-19(24)28-12-16(25)20-15-8-11-27-17(15)26/h4-7,15H,2-3,8-12H2,1H3,(H,20,25)/t15-/m1/s1
InChIKeyNULRWMAJRDIFBS-OAHLLOKOSA-N
MW417.56 g/mol
LogP2.42
Rot. Bonds6

About 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide

2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide (PubChem CID 96510597) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
PubChem CID96510597
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@H]3CCSC3=O)nnc2N2CCCC2)cc1
InChIInChI=1S/C19H23N5O2S2/c1-13-4-6-14(7-5-13)24-18(23-9-2-3-10-23)21-22-19(24)28-12-16(25)20-15-8-11-27-17(15)26/h4-7,15H,2-3,8-12H2,1H3,(H,20,25)/t15-/m1/s1
InChIKeyNULRWMAJRDIFBS-OAHLLOKOSA-N
XLogP2.42
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 55404282
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43033211
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55541373
N-(1-methoxypropan-2-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46610078
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 124607487
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40795654
N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40795677
N-(1-acetylpiperidin-4-yl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55552931
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24522910
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17427761
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide (CID 96510597) is 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide is Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCSC3=O)nnc2N2CCCC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The InChIKey is NULRWMAJRDIFBS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-13-4-6-14(7-5-13)24-18(23-9-2-3-10-23)21-22-19(24)28-12-16(25)20-15-8-11-27-17(15)26/h4-7,15H,2-3,8-12H2,1H3,(H,20,25)/t15-/m1/s1.
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide is sourced from PubChem (CID 96510597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).