2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide

C19H28N4O2S2 — CID 2559248

IUPAC2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)N(CC(C)C)CC(C)C)s2)c1
InChIInChI=1S/C19H28N4O2S2/c1-13(2)10-23(11-14(3)4)17(24)12-26-19-22-21-18(27-19)20-15-7-6-8-16(9-15)25-5/h6-9,13-14H,10-12H2,1-5H3,(H,20,21)
InChIKeyYUTOGEMDONFVDR-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.52
Rot. Bonds10

About 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide (PubChem CID 2559248) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
PubChem CID2559248
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC Name2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)N(CC(C)C)CC(C)C)s2)c1
InChIInChI=1S/C19H28N4O2S2/c1-13(2)10-23(11-14(3)4)17(24)12-26-19-22-21-18(27-19)20-15-7-6-8-16(9-15)25-5/h6-9,13-14H,10-12H2,1-5H3,(H,20,21)
InChIKeyYUTOGEMDONFVDR-UHFFFAOYSA-N
XLogP4.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Cyclobutanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 655694
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 1452080
7-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2420449
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
1-(3-Methoxyphenyl)-3-[5-(2-methyl-1-piperidinyl)-1,3,4-thiadiazol-2-yl]urea
CID 3457780

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The IUPAC name of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide (CID 2559248) is 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide is COc1cccc(Nc2nnc(SCC(=O)N(CC(C)C)CC(C)C)s2)c1.
What is the InChIKey of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The InChIKey is YUTOGEMDONFVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S2/c1-13(2)10-23(11-14(3)4)17(24)12-26-19-22-21-18(27-19)20-15-7-6-8-16(9-15)25-5/h6-9,13-14H,10-12H2,1-5H3,(H,20,21).
What are the key properties of 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 408.59 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 2559248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).