N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide

C20H23N5O3S — CID 9342731

IUPACN-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C20H23N5O3S/c1-13-7-5-8-14(2)18(13)21-16(26)11-24(3)17(27)12-29-20-23-22-19(25(20)4)15-9-6-10-28-15/h5-10H,11-12H2,1-4H3,(H,21,26)
InChIKeyQXYPKYQIKCNPTG-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.88
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide

N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide (PubChem CID 9342731) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
PubChem CID9342731
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C20H23N5O3S/c1-13-7-5-8-14(2)18(13)21-16(26)11-24(3)17(27)12-29-20-23-22-19(25(20)4)15-9-6-10-28-15/h5-10H,11-12H2,1-4H3,(H,21,26)
InChIKeyQXYPKYQIKCNPTG-UHFFFAOYSA-N
XLogP2.88
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
N-(2-ethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 2682449
N-tert-butyl-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 9342978
N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7816845
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16516590
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7579906
N-(2,6-dimethylphenyl)-2-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 26619713
N-(2,6-dimethylphenyl)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 8988394
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
N-(2,6-dimethylphenyl)-2-[methyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 26619662
N-(3-methoxyphenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 34773169

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide (CID 9342731) is N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nnc(-c2ccco2)n1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide?
The InChIKey is QXYPKYQIKCNPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-7-5-8-14(2)18(13)21-16(26)11-24(3)17(27)12-29-20-23-22-19(25(20)4)15-9-6-10-28-15/h5-10H,11-12H2,1-4H3,(H,21,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide?
N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide is sourced from PubChem (CID 9342731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).