2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C18H19N7OS2 — CID 3238207

IUPAC2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1
InChIInChI=1S/C18H19N7OS2/c1-3-15-21-23-17(28-15)20-14(26)10-27-18-24-22-16(25(18)4-2)12-9-19-13-8-6-5-7-11(12)13/h5-9,19H,3-4,10H2,1-2H3,(H,20,23,26)
InChIKeyVUBJWLCWONJWKF-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.59
Rot. Bonds7

About 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 3238207) has the molecular formula C18H19N7OS2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID3238207
Molecular FormulaC18H19N7OS2
Molecular Weight413.53 g/mol
Exact Mass413.11
IUPAC Name2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1
InChIInChI=1S/C18H19N7OS2/c1-3-15-21-23-17(28-15)20-14(26)10-27-18-24-22-16(25(18)4-2)12-9-19-13-8-6-5-7-11(12)13/h5-9,19H,3-4,10H2,1-2H3,(H,20,23,26)
InChIKeyVUBJWLCWONJWKF-UHFFFAOYSA-N
XLogP3.59
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 3238207) is 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1.
What is the InChIKey of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is VUBJWLCWONJWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS2/c1-3-15-21-23-17(28-15)20-14(26)10-27-18-24-22-16(25(18)4-2)12-9-19-13-8-6-5-7-11(12)13/h5-9,19H,3-4,10H2,1-2H3,(H,20,23,26).
What are the key properties of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 413.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 3238207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).