N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C23H21N5O2S2 — CID 4188331

IUPACN-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N5O2S2/c1-16-7-5-8-17(13-16)25-21(29)15-32-23-27-26-20(28(23)18-9-3-2-4-10-18)14-24-22(30)19-11-6-12-31-19/h2-13H,14-15H2,1H3,(H,24,30)(H,25,29)
InChIKeyARSSLZIAUXTRRK-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.30
Rot. Bonds8

About N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 4188331) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID4188331
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC NameN-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N5O2S2/c1-16-7-5-8-17(13-16)25-21(29)15-32-23-27-26-20(28(23)18-9-3-2-4-10-18)14-24-22(30)19-11-6-12-31-19/h2-13H,14-15H2,1H3,(H,24,30)(H,25,29)
InChIKeyARSSLZIAUXTRRK-UHFFFAOYSA-N
XLogP4.30
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4132277
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 40998930
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1143351
N-(3-methylphenyl)-2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2037919
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3488518
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 44911791
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2029718
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 40827036
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911094

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 4188331) is N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccccc2)c1.
What is the InChIKey of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ARSSLZIAUXTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-16-7-5-8-17(13-16)25-21(29)15-32-23-27-26-20(28(23)18-9-3-2-4-10-18)14-24-22(30)19-11-6-12-31-19/h2-13H,14-15H2,1H3,(H,24,30)(H,25,29).
What are the key properties of N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 4188331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).