2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

C21H25N5O4S2 — CID 16516592

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H25N5O4S2/c1-15-8-9-16(13-18(15)32(28,29)26-10-4-3-5-11-26)22-19(27)14-31-21-24-23-20(25(21)2)17-7-6-12-30-17/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,22,27)
InChIKeyTXOIVWWKUYTJSS-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.29
Rot. Bonds7

About 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 16516592) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID16516592
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H25N5O4S2/c1-15-8-9-16(13-18(15)32(28,29)26-10-4-3-5-11-26)22-19(27)14-31-21-24-23-20(25(21)2)17-7-6-12-30-17/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,22,27)
InChIKeyTXOIVWWKUYTJSS-UHFFFAOYSA-N
XLogP3.29
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
CID 42102451
2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
CID 4849397
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide
CID 8889173
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
N-(3-chloro-4-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416407
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]furan-2-carboxamide
CID 3592992
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-(3-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7816891
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 16516592) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is TXOIVWWKUYTJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-15-8-9-16(13-18(15)32(28,29)26-10-4-3-5-11-26)22-19(27)14-31-21-24-23-20(25(21)2)17-7-6-12-30-17/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,22,27).
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 475.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 16516592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).