N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

C17H20N6O2S2 — CID 46575699

IUPACN-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCCCCc1noc(CSc2nnc(Nc3cccc(NC(C)=O)c3)s2)n1
InChIInChI=1S/C17H20N6O2S2/c1-3-4-8-14-20-15(25-23-14)10-26-17-22-21-16(27-17)19-13-7-5-6-12(9-13)18-11(2)24/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,24)(H,19,21)
InChIKeyCMSDOHOBPHSMDS-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.26
Rot. Bonds9

About N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 46575699) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
PubChem CID46575699
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC NameN-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCCCCc1noc(CSc2nnc(Nc3cccc(NC(C)=O)c3)s2)n1
InChIInChI=1S/C17H20N6O2S2/c1-3-4-8-14-20-15(25-23-14)10-26-17-22-21-16(27-17)19-13-7-5-6-12(9-13)18-11(2)24/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,24)(H,19,21)
InChIKeyCMSDOHOBPHSMDS-UHFFFAOYSA-N
XLogP4.26
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570125
N-(3-bromophenyl)-5-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24631426
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 36808968
2-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46529933
N-[3-[[5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570214
N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575405
N-[3-[[5-[3-(4-methoxyphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570782
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
N-(3-chloro-2-methylphenyl)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24649734
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46575698
N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575696

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 46575699) is N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CCCCc1noc(CSc2nnc(Nc3cccc(NC(C)=O)c3)s2)n1.
What is the InChIKey of N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The InChIKey is CMSDOHOBPHSMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-3-4-8-14-20-15(25-23-14)10-26-17-22-21-16(27-17)19-13-7-5-6-12(9-13)18-11(2)24/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,24)(H,19,21).
What are the key properties of N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 404.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 46575699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).