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

C26H27N5OS2 — CID 40795654

IUPAC2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@H](c3ccccc3)c3cccs3)nnc2N2CCCC2)cc1
InChIInChI=1S/C26H27N5OS2/c1-19-11-13-21(14-12-19)31-25(30-15-5-6-16-30)28-29-26(31)34-18-23(32)27-24(22-10-7-17-33-22)20-8-3-2-4-9-20/h2-4,7-14,17,24H,5-6,15-16,18H2,1H3,(H,27,32)/t24-/m1/s1
InChIKeyABVFGAOSWGADFC-XMMPIXPASA-N
MW489.67 g/mol
LogP5.24
Rot. Bonds8

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

2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 40795654) has the molecular formula C26H27N5OS2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID40795654
Molecular FormulaC26H27N5OS2
Molecular Weight489.67 g/mol
Exact Mass489.17
IUPAC Name2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@H](c3ccccc3)c3cccs3)nnc2N2CCCC2)cc1
InChIInChI=1S/C26H27N5OS2/c1-19-11-13-21(14-12-19)31-25(30-15-5-6-16-30)28-29-26(31)34-18-23(32)27-24(22-10-7-17-33-22)20-8-3-2-4-9-20/h2-4,7-14,17,24H,5-6,15-16,18H2,1H3,(H,27,32)/t24-/m1/s1
InChIKeyABVFGAOSWGADFC-XMMPIXPASA-N
XLogP5.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824564
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24522910
N-(1-methoxypropan-2-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46610078
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 16586652
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-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8569723
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51210182
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
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

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-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 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) is 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is Cc1ccc(-n2c(SCC(=O)N[C@H](c3ccccc3)c3cccs3)nnc2N2CCCC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is ABVFGAOSWGADFC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N5OS2/c1-19-11-13-21(14-12-19)31-25(30-15-5-6-16-30)28-29-26(31)34-18-23(32)27-24(22-10-7-17-33-22)20-8-3-2-4-9-20/h2-4,7-14,17,24H,5-6,15-16,18H2,1H3,(H,27,32)/t24-/m1/s1.
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 489.67 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 40795654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).