N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21N5O2S2 — CID 21013293

IUPACN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3oc(C)c(C)c3C#N)n2C)cc1
InChIInChI=1S/C20H21N5O2S2/c1-12-5-7-15(8-6-12)28-10-17-23-24-20(25(17)4)29-11-18(26)22-19-16(9-21)13(2)14(3)27-19/h5-8H,10-11H2,1-4H3,(H,22,26)
InChIKeyKBNWNTUFIQITEL-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.23
Rot. Bonds7

About N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21013293) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21013293
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3oc(C)c(C)c3C#N)n2C)cc1
InChIInChI=1S/C20H21N5O2S2/c1-12-5-7-15(8-6-12)28-10-17-23-24-20(25(17)4)29-11-18(26)22-19-16(9-21)13(2)14(3)27-19/h5-8H,10-11H2,1-4H3,(H,22,26)
InChIKeyKBNWNTUFIQITEL-UHFFFAOYSA-N
XLogP4.23
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013281
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013194
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013195
N-(2,4-dimethoxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013135
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21013151
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16595572
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013333
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407181
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1140126
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 646088
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-naphthalen-1-ylsulfanylacetamide
CID 9458317
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151027

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21013293) is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(SCc2nnc(SCC(=O)Nc3oc(C)c(C)c3C#N)n2C)cc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KBNWNTUFIQITEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-12-5-7-15(8-6-12)28-10-17-23-24-20(25(17)4)29-11-18(26)22-19-16(9-21)13(2)14(3)27-19/h5-8H,10-11H2,1-4H3,(H,22,26).
What are the key properties of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 427.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21013293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).