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

C26H31N5O2S — CID 112777473

IUPACN-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H31N5O2S/c1-19(25(33)22-11-13-23(14-12-22)27-20(2)32)34-26-29-28-24(18-30-15-7-4-8-16-30)31(26)17-21-9-5-3-6-10-21/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,27,32)
InChIKeyUCCPNSGQNXPSDD-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.63
Rot. Bonds9

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

N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (PubChem CID 112777473) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
PubChem CID112777473
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC NameN-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H31N5O2S/c1-19(25(33)22-11-13-23(14-12-22)27-20(2)32)34-26-29-28-24(18-30-15-7-4-8-16-30)31(26)17-21-9-5-3-6-10-21/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,27,32)
InChIKeyUCCPNSGQNXPSDD-UHFFFAOYSA-N
XLogP4.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777437
N-[4-[2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774497
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314
(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one
CID 26918523
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
N-[4-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112775908
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40942880
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16594057
N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774489
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2669266
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2573432

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (CID 112777473) is N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The InChIKey is UCCPNSGQNXPSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-19(25(33)22-11-13-23(14-12-22)27-20(2)32)34-26-29-28-24(18-30-15-7-4-8-16-30)31(26)17-21-9-5-3-6-10-21/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,27,32).
What are the key properties of N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide has a molecular weight of 477.63 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is sourced from PubChem (CID 112777473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).