2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C16H19N3O3S2 — CID 5067097

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1
InChIInChI=1S/C16H19N3O3S2/c1-21-12-6-4-11(5-7-12)15-18-16(24-19-15)23-10-14(20)17-9-13-3-2-8-22-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyLXBWRHYJCUYFIB-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.60
Rot. Bonds7

About 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 5067097) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID5067097
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1
InChIInChI=1S/C16H19N3O3S2/c1-21-12-6-4-11(5-7-12)15-18-16(24-19-15)23-10-14(20)17-9-13-3-2-8-22-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyLXBWRHYJCUYFIB-UHFFFAOYSA-N
XLogP2.60
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
CID 7119438
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2436265
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18279828
N-[(oxolan-2-yl)methyl]-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 18554663
N-[(4-methoxyphenyl)methyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 6457568
N-((tetrahydrofuran-2-yl)methyl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 16188367
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 16329201
2-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3172880
{2-[4-Ethyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-acetic acid ethyl ester
CID 3149354
2-[[3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl]thio]acetic acid ethyl ester
CID 3235844
2-[[3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3296605
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4141809

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 5067097) is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is LXBWRHYJCUYFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-21-12-6-4-11(5-7-12)15-18-16(24-19-15)23-10-14(20)17-9-13-3-2-8-22-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,20).
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 365.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 5067097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).