N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23N7OS2 — CID 652364

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1
InChIInChI=1S/C22H23N7OS2/c1-3-20-26-27-21(32-20)24-19(30)14-31-22-28-25-18(29(22)17-10-5-4-6-11-17)13-23-16-9-7-8-15(2)12-16/h4-12,23H,3,13-14H2,1-2H3,(H,24,27,30)
InChIKeyQAVVDAIRFDVBCT-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.33
Rot. Bonds9

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 652364) has the molecular formula C22H23N7OS2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID652364
Molecular FormulaC22H23N7OS2
Molecular Weight465.61 g/mol
Exact Mass465.14
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1
InChIInChI=1S/C22H23N7OS2/c1-3-20-26-27-21(32-20)24-19(30)14-31-22-28-25-18(29(22)17-10-5-4-6-11-17)13-23-16-9-7-8-15(2)12-16/h4-12,23H,3,13-14H2,1-2H3,(H,24,27,30)
InChIKeyQAVVDAIRFDVBCT-UHFFFAOYSA-N
XLogP4.33
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 652364) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QAVVDAIRFDVBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS2/c1-3-20-26-27-21(32-20)24-19(30)14-31-22-28-25-18(29(22)17-10-5-4-6-11-17)13-23-16-9-7-8-15(2)12-16/h4-12,23H,3,13-14H2,1-2H3,(H,24,27,30).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 652364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).