N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H19N5OS2 — CID 31529837

IUPACN-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1noc(CSc2nnc(NCc3ccccc3)s2)n1
InChIInChI=1S/C16H19N5OS2/c1-16(2,3)13-18-12(22-21-13)10-23-15-20-19-14(24-15)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,19)
InChIKeyHPRAUGZEQIPFDL-UHFFFAOYSA-N
MW361.50 g/mol
LogP4.12
Rot. Bonds6

About N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 31529837) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID31529837
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC NameN-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1noc(CSc2nnc(NCc3ccccc3)s2)n1
InChIInChI=1S/C16H19N5OS2/c1-16(2,3)13-18-12(22-21-13)10-23-15-20-19-14(24-15)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,19)
InChIKeyHPRAUGZEQIPFDL-UHFFFAOYSA-N
XLogP4.12
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 47154950
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 24522132
N-benzyl-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 78761493
N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47093988
N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 32656953
N-[(4-fluorophenyl)methyl]-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24522348
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 36808968
N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4011743
N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027813
5-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 43052764
N-[(4-fluorophenyl)methyl]-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55996760

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 31529837) is N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)c1noc(CSc2nnc(NCc3ccccc3)s2)n1.
What is the InChIKey of N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HPRAUGZEQIPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-16(2,3)13-18-12(22-21-13)10-23-15-20-19-14(24-15)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,19).
What are the key properties of N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 361.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 31529837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).