2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C27H24N4O6S — CID 2350681

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C27H24N4O6S/c1-33-19-6-4-5-17(13-19)28-25(32)16-38-27-30-29-26(24-15-36-20-7-2-3-8-22(20)37-24)31(27)18-9-10-21-23(14-18)35-12-11-34-21/h2-10,13-14,24H,11-12,15-16H2,1H3,(H,28,32)/t24-/m1/s1
InChIKeyNQTRKJOUFBQJOZ-XMMPIXPASA-N
MW532.58 g/mol
LogP4.29
Rot. Bonds7

About 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 2350681) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID2350681
Molecular FormulaC27H24N4O6S
Molecular Weight532.58 g/mol
Exact Mass532.14
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C27H24N4O6S/c1-33-19-6-4-5-17(13-19)28-25(32)16-38-27-30-29-26(24-15-36-20-7-2-3-8-22(20)37-24)31(27)18-9-10-21-23(14-18)35-12-11-34-21/h2-10,13-14,24H,11-12,15-16H2,1H3,(H,28,32)/t24-/m1/s1
InChIKeyNQTRKJOUFBQJOZ-XMMPIXPASA-N
XLogP4.29
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3459357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 665989
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55405000
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4254442
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971540
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2042069
2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3208331
2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2216470
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4314806
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 43952797

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 2350681) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is NQTRKJOUFBQJOZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24N4O6S/c1-33-19-6-4-5-17(13-19)28-25(32)16-38-27-30-29-26(24-15-36-20-7-2-3-8-22(20)37-24)31(27)18-9-10-21-23(14-18)35-12-11-34-21/h2-10,13-14,24H,11-12,15-16H2,1H3,(H,28,32)/t24-/m1/s1.
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 532.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 2350681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).