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

C17H22N4O3S2 — CID 7311912

IUPACN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OCC)cc2)s1
InChIInChI=1S/C17H22N4O3S2/c1-3-5-6-14(22)19-16-20-21-17(26-16)25-11-15(23)18-12-7-9-13(10-8-12)24-4-2/h7-10H,3-6,11H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyLAGRJSFFIDHGFJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.80
Rot. Bonds10

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 7311912) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID7311912
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OCC)cc2)s1
InChIInChI=1S/C17H22N4O3S2/c1-3-5-6-14(22)19-16-20-21-17(26-16)25-11-15(23)18-12-7-9-13(10-8-12)24-4-2/h7-10H,3-6,11H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyLAGRJSFFIDHGFJ-UHFFFAOYSA-N
XLogP3.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.80
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

N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2164243
(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
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
N-(4-ethoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 752193
1-(4-Ethoxyphenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 881180
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
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-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (CID 7311912) is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OCC)cc2)s1.
What is the InChIKey of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is LAGRJSFFIDHGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-5-6-14(22)19-16-20-21-17(26-16)25-11-15(23)18-12-7-9-13(10-8-12)24-4-2/h7-10H,3-6,11H2,1-2H3,(H,18,23)(H,19,20,22).
What are the key properties of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 394.52 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 7311912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).