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

C19H23N7O2S2 — CID 138592188

IUPAC2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H23N7O2S2/c1-2-26-15(12-25-8-10-28-11-9-25)21-24-19(26)29-13-16(27)20-18-23-22-17(30-18)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,20,23,27)
InChIKeyXZMSJLGWFASNMR-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.38
Rot. Bonds8

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

2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 138592188) has the molecular formula C19H23N7O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID138592188
Molecular FormulaC19H23N7O2S2
Molecular Weight445.57 g/mol
Exact Mass445.14
IUPAC Name2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H23N7O2S2/c1-2-26-15(12-25-8-10-28-11-9-25)21-24-19(26)29-13-16(27)20-18-23-22-17(30-18)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,20,23,27)
InChIKeyXZMSJLGWFASNMR-UHFFFAOYSA-N
XLogP2.38
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 138592188) is 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is XZMSJLGWFASNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S2/c1-2-26-15(12-25-8-10-28-11-9-25)21-24-19(26)29-13-16(27)20-18-23-22-17(30-18)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,20,23,27).
What are the key properties of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 138592188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).