2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide

C22H26N6O3S — CID 46694060

IUPAC2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(=O)Nc3ccccc3)n2Cc2ccco2)CC1
InChIInChI=1S/C22H26N6O3S/c1-16-9-11-27(12-10-16)21-25-26-22(28(21)14-18-8-5-13-31-18)32-15-19(29)24-20(30)23-17-6-3-2-4-7-17/h2-8,13,16H,9-12,14-15H2,1H3,(H2,23,24,29,30)
InChIKeyKMQJEEPVQGDGNT-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.60
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide

2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide (PubChem CID 46694060) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
PubChem CID46694060
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(=O)Nc3ccccc3)n2Cc2ccco2)CC1
InChIInChI=1S/C22H26N6O3S/c1-16-9-11-27(12-10-16)21-25-26-22(28(21)14-18-8-5-13-31-18)32-15-19(29)24-20(30)23-17-6-3-2-4-7-17/h2-8,13,16H,9-12,14-15H2,1H3,(H2,23,24,29,30)
InChIKeyKMQJEEPVQGDGNT-UHFFFAOYSA-N
XLogP3.60
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N'-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 46688700
N-cyclopentyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688562
N-[4-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 55486178
N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43038402
N-(4-chloro-2-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55486059
N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55506068
1-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 38662421
N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930906
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046854
N-benzyl-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688455
N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694104

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide (CID 46694060) is 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide is CC1CCN(c2nnc(SCC(=O)NC(=O)Nc3ccccc3)n2Cc2ccco2)CC1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The InChIKey is KMQJEEPVQGDGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-16-9-11-27(12-10-16)21-25-26-22(28(21)14-18-8-5-13-31-18)32-15-19(29)24-20(30)23-17-6-3-2-4-7-17/h2-8,13,16H,9-12,14-15H2,1H3,(H2,23,24,29,30).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide has a molecular weight of 454.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide is sourced from PubChem (CID 46694060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).