2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C24H29N5O3S2 — CID 51960875

IUPAC2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(-c2nn(CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H29N5O3S2/c1-17-4-8-19(9-5-17)23-26-28(24(33)29(23)21-10-6-18(2)7-11-21)16-27(3)14-22(30)25-20-12-13-34(31,32)15-20/h4-11,20H,12-16H2,1-3H3,(H,25,30)/t20-/m1/s1
InChIKeyCOTZGVFDOUTQII-HXUWFJFHSA-N
MW499.66 g/mol
LogP2.88
Rot. Bonds7

About 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 51960875) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID51960875
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC Name2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(-c2nn(CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H29N5O3S2/c1-17-4-8-19(9-5-17)23-26-28(24(33)29(23)21-10-6-18(2)7-11-21)16-27(3)14-22(30)25-20-12-13-34(31,32)15-20/h4-11,20H,12-16H2,1-3H3,(H,25,30)/t20-/m1/s1
InChIKeyCOTZGVFDOUTQII-HXUWFJFHSA-N
XLogP2.88
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide
CID 51960869
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9106334
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione
CID 30635627
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 50807992
2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083283
ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate
CID 56575875
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 31613631
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 95153079

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 51960875) is 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc(-c2nn(CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is COTZGVFDOUTQII-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-17-4-8-19(9-5-17)23-26-28(24(33)29(23)21-10-6-18(2)7-11-21)16-27(3)14-22(30)25-20-12-13-34(31,32)15-20/h4-11,20H,12-16H2,1-3H3,(H,25,30)/t20-/m1/s1.
What are the key properties of 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 51960875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).