N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C13H16N4O2S2 — CID 60876936

IUPACN-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(N)cc1NC(=O)CCSc1nnc(C)s1
InChIInChI=1S/C13H16N4O2S2/c1-8-16-17-13(21-8)20-6-5-12(18)15-10-7-9(14)3-4-11(10)19-2/h3-4,7H,5-6,14H2,1-2H3,(H,15,18)
InChIKeyQGIAFXPPUABHIH-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.56
Rot. Bonds6

About N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 60876936) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID60876936
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC NameN-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(N)cc1NC(=O)CCSc1nnc(C)s1
InChIInChI=1S/C13H16N4O2S2/c1-8-16-17-13(21-8)20-6-5-12(18)15-10-7-9(14)3-4-11(10)19-2/h3-4,7H,5-6,14H2,1-2H3,(H,15,18)
InChIKeyQGIAFXPPUABHIH-UHFFFAOYSA-N
XLogP2.56
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60876752
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)propanamide
CID 23945420
N-(5-amino-2-methoxyphenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446037
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 714643
N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4673802
N-(5-amino-2-methoxyphenyl)-4-(2-hydroxyethylsulfanyl)butanamide
CID 43617487
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4105913
methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate
CID 43618014
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methoxy-3-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 87047597
N-carbamoyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47135642
N-(5-amino-2-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 61218167
N-(5-amino-2-methoxyphenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylacetamide
CID 62410099

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 60876936) is N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is COc1ccc(N)cc1NC(=O)CCSc1nnc(C)s1.
What is the InChIKey of N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is QGIAFXPPUABHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-8-16-17-13(21-8)20-6-5-12(18)15-10-7-9(14)3-4-11(10)19-2/h3-4,7H,5-6,14H2,1-2H3,(H,15,18).
What are the key properties of N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 324.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 60876936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).