2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

C22H24N6O2S2 — CID 654810

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C22H24N6O2S2/c1-14-6-7-18(15(2)9-14)23-11-19-26-27-22(28(19)12-17-5-4-8-30-17)31-13-20(29)25-21-24-10-16(3)32-21/h4-10,23H,11-13H2,1-3H3,(H,24,25,29)
InChIKeyCZNQXFFTMCVACN-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.64
Rot. Bonds9

About 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 654810) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID654810
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)c(C)c1
InChIInChI=1S/C22H24N6O2S2/c1-14-6-7-18(15(2)9-14)23-11-19-26-27-22(28(19)12-17-5-4-8-30-17)31-13-20(29)25-21-24-10-16(3)32-21/h4-10,23H,11-13H2,1-3H3,(H,24,25,29)
InChIKeyCZNQXFFTMCVACN-UHFFFAOYSA-N
XLogP4.64
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 654810) is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)c(C)c1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is CZNQXFFTMCVACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-14-6-7-18(15(2)9-14)23-11-19-26-27-22(28(19)12-17-5-4-8-30-17)31-13-20(29)25-21-24-10-16(3)32-21/h4-10,23H,11-13H2,1-3H3,(H,24,25,29).
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 468.61 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 654810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).