(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C26H26N4OS2 — CID 41135973

IUPAC(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1
InChIInChI=1S/C26H26N4OS2/c1-17-10-11-18(2)22(15-17)27-25(31)24(19-7-4-3-5-8-19)33-26-29-28-23(30(26)20-12-13-20)16-21-9-6-14-32-21/h3-11,14-15,20,24H,12-13,16H2,1-2H3,(H,27,31)/t24-/m1/s1
InChIKeyPALZZZAOJGKVJF-XMMPIXPASA-N
MW474.66 g/mol
LogP6.35
Rot. Bonds8

About (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 41135973) has the molecular formula C26H26N4OS2 and a molecular weight of 474.66 g/mol. Its IUPAC name is (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID41135973
Molecular FormulaC26H26N4OS2
Molecular Weight474.66 g/mol
Exact Mass474.15
IUPAC Name(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1
InChIInChI=1S/C26H26N4OS2/c1-17-10-11-18(2)22(15-17)27-25(31)24(19-7-4-3-5-8-19)33-26-29-28-23(30(26)20-12-13-20)16-21-9-6-14-32-21/h3-11,14-15,20,24H,12-13,16H2,1-2H3,(H,27,31)/t24-/m1/s1
InChIKeyPALZZZAOJGKVJF-XMMPIXPASA-N
XLogP6.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide with MolForge

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Related Compounds

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 41088724
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24651830
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 24574019
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41235014
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51307158
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46626380
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855913
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 40818960
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 25445578

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 41135973) is (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is PALZZZAOJGKVJF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N4OS2/c1-17-10-11-18(2)22(15-17)27-25(31)24(19-7-4-3-5-8-19)33-26-29-28-23(30(26)20-12-13-20)16-21-9-6-14-32-21/h3-11,14-15,20,24H,12-13,16H2,1-2H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 474.66 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 41135973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).