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

C21H22N6O3S2 — CID 647030

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CCOC)s1
InChIInChI=1S/C21H22N6O3S2/c1-3-18-23-25-20(32-18)22-17(29)12-31-21-26-24-19(27(21)8-9-30-2)15-10-13-6-4-5-7-14(13)11-16(15)28/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,22,25,29)
InChIKeyNWEAANVVCOVCCF-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.60
Rot. Bonds9

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 647030) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID647030
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CCOC)s1
InChIInChI=1S/C21H22N6O3S2/c1-3-18-23-25-20(32-18)22-17(29)12-31-21-26-24-19(27(21)8-9-30-2)15-10-13-6-4-5-7-14(13)11-16(15)28/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,22,25,29)
InChIKeyNWEAANVVCOVCCF-UHFFFAOYSA-N
XLogP3.60
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 647030) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-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-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CCOC)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NWEAANVVCOVCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-3-18-23-25-20(32-18)22-17(29)12-31-21-26-24-19(27(21)8-9-30-2)15-10-13-6-4-5-7-14(13)11-16(15)28/h4-7,10-11,28H,3,8-9,12H2,1-2H3,(H,22,25,29).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 647030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).