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

C30H31N5O3S — CID 16515348

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(CN3CCCCC3)n1Cc1ccccc1)oc1ccccc12
InChIInChI=1S/C30H31N5O3S/c1-37-27-16-23-22-12-6-7-13-25(22)38-26(23)17-24(27)31-29(36)20-39-30-33-32-28(19-34-14-8-3-9-15-34)35(30)18-21-10-4-2-5-11-21/h2,4-7,10-13,16-17H,3,8-9,14-15,18-20H2,1H3,(H,31,36)
InChIKeyXOYGAEGUOHUXFZ-UHFFFAOYSA-N
MW541.68 g/mol
LogP5.95
Rot. Bonds9

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

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (PubChem CID 16515348) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
PubChem CID16515348
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(CN3CCCCC3)n1Cc1ccccc1)oc1ccccc12
InChIInChI=1S/C30H31N5O3S/c1-37-27-16-23-22-12-6-7-13-25(22)38-26(23)17-24(27)31-29(36)20-39-30-33-32-28(19-34-14-8-3-9-15-34)35(30)18-21-10-4-2-5-11-21/h2,4-7,10-13,16-17H,3,8-9,14-15,18-20H2,1H3,(H,31,36)
InChIKeyXOYGAEGUOHUXFZ-UHFFFAOYSA-N
XLogP5.95
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.95
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-(3,4,5-trimethoxyphenyl)acetamide
CID 30697246
N-(2-methoxydibenzofuran-3-yl)-2-piperidin-1-ylacetamide
CID 2697422
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-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 46822849
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1170222
N-(2-methoxydibenzofuran-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4805129
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
2-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2401504
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16515351
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 35960537

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-methoxydibenzofuran-3-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (CID 16515348) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is COc1cc2c(cc1NC(=O)CSc1nnc(CN3CCCCC3)n1Cc1ccccc1)oc1ccccc12.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The InChIKey is XOYGAEGUOHUXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-37-27-16-23-22-12-6-7-13-25(22)38-26(23)17-24(27)31-29(36)20-39-30-33-32-28(19-34-14-8-3-9-15-34)35(30)18-21-10-4-2-5-11-21/h2,4-7,10-13,16-17H,3,8-9,14-15,18-20H2,1H3,(H,31,36).
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide has a molecular weight of 541.68 g/mol, XLogP of 5.95, 9 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-methoxydibenzofuran-3-yl)acetamide is sourced from PubChem (CID 16515348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).