2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide

C21H26N6O4S2 — CID 42102451

IUPAC2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H26N6O4S2/c1-15-8-9-16(13-18(15)33(29,30)26-10-4-2-3-5-11-26)23-19(28)14-32-21-25-24-20(27(21)22)17-7-6-12-31-17/h6-9,12-13H,2-5,10-11,14,22H2,1H3,(H,23,28)
InChIKeyKOQDUBFCGGJUTO-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.86
Rot. Bonds7

About 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide (PubChem CID 42102451) has the molecular formula C21H26N6O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
PubChem CID42102451
Molecular FormulaC21H26N6O4S2
Molecular Weight490.61 g/mol
Exact Mass490.15
IUPAC Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H26N6O4S2/c1-15-8-9-16(13-18(15)33(29,30)26-10-4-2-3-5-11-26)23-19(28)14-32-21-25-24-20(27(21)22)17-7-6-12-31-17/h6-9,12-13H,2-5,10-11,14,22H2,1H3,(H,23,28)
InChIKeyKOQDUBFCGGJUTO-UHFFFAOYSA-N
XLogP2.86
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide with MolForge

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Related Compounds

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16516592
2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
CID 4849397
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026138
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 134046005
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
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
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-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide (CID 42102451) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The InChIKey is KOQDUBFCGGJUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S2/c1-15-8-9-16(13-18(15)33(29,30)26-10-4-2-3-5-11-26)23-19(28)14-32-21-25-24-20(27(21)22)17-7-6-12-31-17/h6-9,12-13H,2-5,10-11,14,22H2,1H3,(H,23,28).
What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide has a molecular weight of 490.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 42102451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).