2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H29N5O3S — CID 2573432

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29N5O3S/c31-24(26-20-9-10-21-22(15-20)33-14-13-32-21)18-34-25-28-27-23(17-29-11-5-2-6-12-29)30(25)16-19-7-3-1-4-8-19/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2,(H,26,31)
InChIKeyJJRIIUQVJBFAKK-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.81
Rot. Bonds8

About 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2573432) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2573432
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29N5O3S/c31-24(26-20-9-10-21-22(15-20)33-14-13-32-21)18-34-25-28-27-23(17-29-11-5-2-6-12-29)30(25)16-19-7-3-1-4-8-19/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2,(H,26,31)
InChIKeyJJRIIUQVJBFAKK-UHFFFAOYSA-N
XLogP3.81
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 30697246
N-(1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16515351
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16515361
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 30548546
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20902214
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 16515348
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27136190

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 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) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is JJRIIUQVJBFAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c31-24(26-20-9-10-21-22(15-20)33-14-13-32-21)18-34-25-28-27-23(17-29-11-5-2-6-12-29)30(25)16-19-7-3-1-4-8-19/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2,(H,26,31).
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 479.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2573432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).