2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C21H23N5O3S2 — CID 2611415

IUPAC2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C21H23N5O3S2/c1-14-8-10-15(11-9-14)22-18(27)12-26(2)19(28)13-30-21-25-24-20(31-21)23-16-6-4-5-7-17(16)29-3/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyMAXHKOCUXLDJHB-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.79
Rot. Bonds9

About 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 2611415) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID2611415
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C21H23N5O3S2/c1-14-8-10-15(11-9-14)22-18(27)12-26(2)19(28)13-30-21-25-24-20(31-21)23-16-6-4-5-7-17(16)29-3/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyMAXHKOCUXLDJHB-UHFFFAOYSA-N
XLogP3.79
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2588989
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
N'-(2-methoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetohydrazide
CID 24832515
N-(4-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220884
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24520938
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7378324
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 25344346
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2611682
N-(4-fluorophenyl)-2-[methyl-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 8911104

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 2611415) is 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is COc1ccccc1Nc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)s1.
What is the InChIKey of 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is MAXHKOCUXLDJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-14-8-10-15(11-9-14)22-18(27)12-26(2)19(28)13-30-21-25-24-20(31-21)23-16-6-4-5-7-17(16)29-3/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2611415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).