2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C22H22N4O2S2 — CID 23800721

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1C(C)c1ccccc1
InChIInChI=1S/C22H22N4O2S2/c1-15(17-7-4-3-5-8-17)26-21(19-10-11-28-16(19)2)24-25-22(26)30-14-20(27)23-13-18-9-6-12-29-18/h3-12,15H,13-14H2,1-2H3,(H,23,27)
InChIKeySDCPLXAASWZMKQ-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.93
Rot. Bonds8

About 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 23800721) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID23800721
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1C(C)c1ccccc1
InChIInChI=1S/C22H22N4O2S2/c1-15(17-7-4-3-5-8-17)26-21(19-10-11-28-16(19)2)24-25-22(26)30-14-20(27)23-13-18-9-6-12-29-18/h3-12,15H,13-14H2,1-2H3,(H,23,27)
InChIKeySDCPLXAASWZMKQ-UHFFFAOYSA-N
XLogP4.93
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 650509
N-cyclopentyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213562
2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378133
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 41422213
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7515667
N-[(2-fluorophenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807267
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 40930755
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 27965760
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]acetamide
CID 25394261
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214391
2-(2-methylfuran-3-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 122136491
2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19726516

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 23800721) is 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1C(C)c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SDCPLXAASWZMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15(17-7-4-3-5-8-17)26-21(19-10-11-28-16(19)2)24-25-22(26)30-14-20(27)23-13-18-9-6-12-29-18/h3-12,15H,13-14H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 23800721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).