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

C18H21N7O2S2 — CID 2981012

IUPAC2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C18H21N7O2S2/c1-24-14(11-25-7-9-27-10-8-25)20-23-18(24)28-12-15(26)19-17-22-21-16(29-17)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,22,26)
InChIKeyMJHFCNZBVCITHR-UHFFFAOYSA-N
MW431.55 g/mol
LogP1.90
Rot. Bonds7

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

2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2981012) has the molecular formula C18H21N7O2S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[[4-methyl-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-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2981012
Molecular FormulaC18H21N7O2S2
Molecular Weight431.55 g/mol
Exact Mass431.12
IUPAC Name2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C18H21N7O2S2/c1-24-14(11-25-7-9-27-10-8-25)20-23-18(24)28-12-15(26)19-17-22-21-16(29-17)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,22,26)
InChIKeyMJHFCNZBVCITHR-UHFFFAOYSA-N
XLogP1.90
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-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-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2981012) is 2-[[4-methyl-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-methyl-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-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is MJHFCNZBVCITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S2/c1-24-14(11-25-7-9-27-10-8-25)20-23-18(24)28-12-15(26)19-17-22-21-16(29-17)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,22,26).
What are the key properties of 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-methyl-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 431.55 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-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 2981012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).