N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25N5O2S2 — CID 2974484

IUPACN-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(SCC(=O)NCc2ccccc2)n(-c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C26H25N5O2S2/c32-23(27-16-20-10-4-1-5-11-20)18-34-25-29-26(31(30-25)22-14-8-3-9-15-22)35-19-24(33)28-17-21-12-6-2-7-13-21/h1-15H,16-19H2,(H,27,32)(H,28,33)
InChIKeyQOQUDAYDLGOQGK-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.08
Rot. Bonds11

About N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2974484) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2974484
Molecular FormulaC26H25N5O2S2
Molecular Weight503.65 g/mol
Exact Mass503.14
IUPAC NameN-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(SCC(=O)NCc2ccccc2)n(-c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C26H25N5O2S2/c32-23(27-16-20-10-4-1-5-11-20)18-34-25-29-26(31(30-25)22-14-8-3-9-15-22)35-19-24(33)28-17-21-12-6-2-7-13-21/h1-15H,16-19H2,(H,27,32)(H,28,33)
InChIKeyQOQUDAYDLGOQGK-UHFFFAOYSA-N
XLogP4.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2974484) is N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nc(SCC(=O)NCc2ccccc2)n(-c2ccccc2)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QOQUDAYDLGOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c32-23(27-16-20-10-4-1-5-11-20)18-34-25-29-26(31(30-25)22-14-8-3-9-15-22)35-19-24(33)28-17-21-12-6-2-7-13-21/h1-15H,16-19H2,(H,27,32)(H,28,33).
What are the key properties of N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 503.65 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2974484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).