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

C16H20N4O3S2 — CID 3336954

IUPACN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C16H20N4O3S2/c1-3-4-5-13(21)18-15-19-20-16(25-15)24-10-14(22)17-11-6-8-12(23-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyMYLFKJAVOCJKRP-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.41
Rot. Bonds9

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

N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 3336954) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID3336954
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C16H20N4O3S2/c1-3-4-5-13(21)18-15-19-20-16(25-15)24-10-14(22)17-11-6-8-12(23-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyMYLFKJAVOCJKRP-UHFFFAOYSA-N
XLogP3.41
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2929967
(4S)-4-amino-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)pentanamide
CID 24901641
N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4812120
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(4-methoxyphenyl)urea
CID 3238317
1-(4-Methoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 4622855
N-(4-methoxyphenyl)-N'-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 4622858
1-(2-Methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 1965168
Mls000758482
CID 331795
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-methoxyphenyl)acetamide
CID 698766
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (CID 3336954) is N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OC)cc2)s1.
What is the InChIKey of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is MYLFKJAVOCJKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-3-4-5-13(21)18-15-19-20-16(25-15)24-10-14(22)17-11-6-8-12(23-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,17,22)(H,18,19,21).
What are the key properties of N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 380.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 3336954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).