N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H22N4O4S2 — CID 40975231

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1-c1cccs1
InChIInChI=1S/C24H22N4O4S2/c1-30-18-8-3-2-7-17(18)28-23(21-11-6-12-33-21)26-27-24(28)34-15-22(29)25-13-16-14-31-19-9-4-5-10-20(19)32-16/h2-12,16H,13-15H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyUMILJHSISGKVCZ-INIZCTEOSA-N
MW494.60 g/mol
LogP4.05
Rot. Bonds8

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40975231) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40975231
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1-c1cccs1
InChIInChI=1S/C24H22N4O4S2/c1-30-18-8-3-2-7-17(18)28-23(21-11-6-12-33-21)26-27-24(28)34-15-22(29)25-13-16-14-31-19-9-4-5-10-20(19)32-16/h2-12,16H,13-15H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyUMILJHSISGKVCZ-INIZCTEOSA-N
XLogP4.05
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(cyclohexylmethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536814
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7431342
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7857530
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 56520238
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536793
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208476
N-cyclohexyl-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16536845
N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780430
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780428
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16536791
N-(furan-2-ylmethylcarbamoyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536750

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40975231) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1-c1cccs1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UMILJHSISGKVCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-30-18-8-3-2-7-17(18)28-23(21-11-6-12-33-21)26-27-24(28)34-15-22(29)25-13-16-14-31-19-9-4-5-10-20(19)32-16/h2-12,16H,13-15H2,1H3,(H,25,29)/t16-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 494.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40975231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).