3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide

C24H26N6OS2 — CID 166451859

IUPAC3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide
SMILESCCn1c(Cc2csc(N)n2)nnc1SCc1cccc(C(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-8-6-9-18(11-17)22(31)27-20-10-5-7-15(2)16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)
InChIKeyANCVUMFDXBJEQF-UHFFFAOYSA-N
MW478.65 g/mol
LogP5.09
Rot. Bonds8

About 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide

3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide (PubChem CID 166451859) has the molecular formula C24H26N6OS2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide
PubChem CID166451859
Molecular FormulaC24H26N6OS2
Molecular Weight478.65 g/mol
Exact Mass478.16
IUPAC Name3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide
SMILESCCn1c(Cc2csc(N)n2)nnc1SCc1cccc(C(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-8-6-9-18(11-17)22(31)27-20-10-5-7-15(2)16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31)
InChIKeyANCVUMFDXBJEQF-UHFFFAOYSA-N
XLogP5.09
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-methylphenyl)benzamide
CID 141362947
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 46641996
3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 86883327
methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 1180341
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126142477
3-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dimethylphenyl)propanamide
CID 110330174
3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 8708347
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 31276477
N-[2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3880300
3-N-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 109056848
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide?
The IUPAC name of 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide (CID 166451859) is 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide.
What is the SMILES notation for 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide?
The canonical SMILES for 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide is CCn1c(Cc2csc(N)n2)nnc1SCc1cccc(C(=O)Nc2cccc(C)c2C)c1.
What is the InChIKey of 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide?
The InChIKey is ANCVUMFDXBJEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS2/c1-4-30-21(12-19-14-32-23(25)26-19)28-29-24(30)33-13-17-8-6-9-18(11-17)22(31)27-20-10-5-7-15(2)16(20)3/h5-11,14H,4,12-13H2,1-3H3,(H2,25,26)(H,27,31).
What are the key properties of 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide?
3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide has a molecular weight of 478.65 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2,3-dimethylphenyl)benzamide is sourced from PubChem (CID 166451859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).