N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H20N4O3S2 — CID 42981138

IUPACN-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cccc(Nc2nnc(SC(C)C(=O)Nc3cccc(C(C)=O)c3)s2)c1
InChIInChI=1S/C20H20N4O3S2/c1-12(25)14-6-4-7-15(10-14)21-18(26)13(2)28-20-24-23-19(29-20)22-16-8-5-9-17(11-16)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,23)
InChIKeyASGAGYWCBSSXLJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.61
Rot. Bonds8

About N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 42981138) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID42981138
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cccc(Nc2nnc(SC(C)C(=O)Nc3cccc(C(C)=O)c3)s2)c1
InChIInChI=1S/C20H20N4O3S2/c1-12(25)14-6-4-7-15(10-14)21-18(26)13(2)28-20-24-23-19(29-20)22-16-8-5-9-17(11-16)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,23)
InChIKeyASGAGYWCBSSXLJ-UHFFFAOYSA-N
XLogP4.61
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2340166
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 55424043
(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41101285
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
N-(3-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 3923924

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 42981138) is N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1cccc(Nc2nnc(SC(C)C(=O)Nc3cccc(C(C)=O)c3)s2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ASGAGYWCBSSXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-12(25)14-6-4-7-15(10-14)21-18(26)13(2)28-20-24-23-19(29-20)22-16-8-5-9-17(11-16)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,23).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 42981138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).