N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H20N6O3S2 — CID 6498050

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OCc1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C
InChIInChI=1S/C18H20N6O3S2/c1-24-14(9-27-13-6-4-3-5-12(13)26-2)20-23-18(24)28-10-15(25)19-17-22-21-16(29-17)11-7-8-11/h3-6,11H,7-10H2,1-2H3,(H,19,22,25)
InChIKeyKLHQIAQHZUEEJZ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.86
Rot. Bonds9

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6498050) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6498050
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OCc1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C
InChIInChI=1S/C18H20N6O3S2/c1-24-14(9-27-13-6-4-3-5-12(13)26-2)20-23-18(24)28-10-15(25)19-17-22-21-16(29-17)11-7-8-11/h3-6,11H,7-10H2,1-2H3,(H,19,22,25)
InChIKeyKLHQIAQHZUEEJZ-UHFFFAOYSA-N
XLogP2.86
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6498050) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1OCc1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KLHQIAQHZUEEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-24-14(9-27-13-6-4-3-5-12(13)26-2)20-23-18(24)28-10-15(25)19-17-22-21-16(29-17)11-7-8-11/h3-6,11H,7-10H2,1-2H3,(H,19,22,25).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 432.53 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6498050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).