N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide

C26H26N4O2S2 — CID 112775908

IUPACN-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1
InChIInChI=1S/C26H26N4O2S2/c1-18(25(32)21-10-12-22(13-11-21)27-19(2)31)34-26-29-28-24(17-23-9-6-16-33-23)30(26)15-14-20-7-4-3-5-8-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,31)
InChIKeyQRMKUHRZXXUARI-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.49
Rot. Bonds10

About N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide

N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (PubChem CID 112775908) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
PubChem CID112775908
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC NameN-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1
InChIInChI=1S/C26H26N4O2S2/c1-18(25(32)21-10-12-22(13-11-21)27-19(2)31)34-26-29-28-24(17-23-9-6-16-33-23)30(26)15-14-20-7-4-3-5-8-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,31)
InChIKeyQRMKUHRZXXUARI-UHFFFAOYSA-N
XLogP5.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-cyclopropyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7634272
(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51877844
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40897983
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98280021
(2S)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7278246
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
N-(2-phenylethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2433906
N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777473
N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2376355
N'-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25476646
(2S)-N-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7742421
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (CID 112775908) is N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The InChIKey is QRMKUHRZXXUARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-18(25(32)21-10-12-22(13-11-21)27-19(2)31)34-26-29-28-24(17-23-9-6-16-33-23)30(26)15-14-20-7-4-3-5-8-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide has a molecular weight of 490.65 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is sourced from PubChem (CID 112775908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).