(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H28N4OS2 — CID 51877844

IUPAC(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H28N4OS2/c1-19(22-12-7-4-8-13-22)27-25(31)20(2)33-26-29-28-24(18-23-14-9-17-32-23)30(26)16-15-21-10-5-3-6-11-21/h3-14,17,19-20H,15-16,18H2,1-2H3,(H,27,31)/t19-,20-/m0/s1
InChIKeyPURRDNOUAIBRMM-PMACEKPBSA-N
MW476.67 g/mol
LogP5.53
Rot. Bonds10

About (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51877844) has the molecular formula C26H28N4OS2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51877844
Molecular FormulaC26H28N4OS2
Molecular Weight476.67 g/mol
Exact Mass476.17
IUPAC Name(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H28N4OS2/c1-19(22-12-7-4-8-13-22)27-25(31)20(2)33-26-29-28-24(18-23-14-9-17-32-23)30(26)16-15-21-10-5-3-6-11-21/h3-14,17,19-20H,15-16,18H2,1-2H3,(H,27,31)/t19-,20-/m0/s1
InChIKeyPURRDNOUAIBRMM-PMACEKPBSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
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(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
N-(2-phenylethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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(2S)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
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(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
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2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51877844) is (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(Cc2cccs2)n1CCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PURRDNOUAIBRMM-PMACEKPBSA-N. The full InChI is InChI=1S/C26H28N4OS2/c1-19(22-12-7-4-8-13-22)27-25(31)20(2)33-26-29-28-24(18-23-14-9-17-32-23)30(26)16-15-21-10-5-3-6-11-21/h3-14,17,19-20H,15-16,18H2,1-2H3,(H,27,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 476.67 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-phenylethyl]-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51877844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).