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

C19H22N4O3S2 — CID 646993

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1CC1CCCO1
InChIInChI=1S/C19H22N4O3S2/c1-13-16(6-8-25-13)18-21-22-19(23(18)11-14-4-2-7-26-14)28-12-17(24)20-10-15-5-3-9-27-15/h3,5-6,8-9,14H,2,4,7,10-12H2,1H3,(H,20,24)
InChIKeyCQPKDTFHYHSCPD-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.50
Rot. Bonds8

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

2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 646993) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID646993
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1CC1CCCO1
InChIInChI=1S/C19H22N4O3S2/c1-13-16(6-8-25-13)18-21-22-19(23(18)11-14-4-2-7-26-14)28-12-17(24)20-10-15-5-3-9-27-15/h3,5-6,8-9,14H,2,4,7,10-12H2,1H3,(H,20,24)
InChIKeyCQPKDTFHYHSCPD-UHFFFAOYSA-N
XLogP3.50
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 6916157
2-((4-Ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(thiophen-2-yl)ethanone
CID 644745
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641
2-[4-Furan-2-ylmethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-methyl-thiazol-2-yl)-acetamide
CID 647720
2-(5-Furan-2-yl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 648202
2-[5-(2-Methyl-furan-3-yl)-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 651432
N-Furan-2-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652707
2-[4-(3-Methoxy-propyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 653929
2-[4-(4-Methoxy-phenyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 653994
2-[4-Isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 654036
2-[4-Butyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 654558

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 646993) is 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is CQPKDTFHYHSCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-13-16(6-8-25-13)18-21-22-19(23(18)11-14-4-2-7-26-14)28-12-17(24)20-10-15-5-3-9-27-15/h3,5-6,8-9,14H,2,4,7,10-12H2,1H3,(H,20,24).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 646993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).