N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C16H15FN4OS2 — CID 86901024

IUPACN-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccccc1Nc1nnc(SCc2noc3c2CCCC3)s1
InChIInChI=1S/C16H15FN4OS2/c17-11-6-2-3-7-12(11)18-15-19-20-16(24-15)23-9-13-10-5-1-4-8-14(10)22-21-13/h2-3,6-7H,1,4-5,8-9H2,(H,18,19)
InChIKeyFFSAAEDCBPUYKG-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.58
Rot. Bonds5

About N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 86901024) has the molecular formula C16H15FN4OS2 and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID86901024
Molecular FormulaC16H15FN4OS2
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC NameN-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccccc1Nc1nnc(SCc2noc3c2CCCC3)s1
InChIInChI=1S/C16H15FN4OS2/c17-11-6-2-3-7-12(11)18-15-19-20-16(24-15)23-9-13-10-5-1-4-8-14(10)22-21-13/h2-3,6-7H,1,4-5,8-9H2,(H,18,19)
InChIKeyFFSAAEDCBPUYKG-UHFFFAOYSA-N
XLogP4.58
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 41449664
N-(2-fluorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2588571
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 4879372
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
N-carbamoyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5223377
5-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754026
N-(2-fluorophenyl)-5-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8933127
N-(2-fluorophenyl)-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8933125
N-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 18099622
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2339454
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 86901024) is N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Fc1ccccc1Nc1nnc(SCc2noc3c2CCCC3)s1.
What is the InChIKey of N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FFSAAEDCBPUYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS2/c17-11-6-2-3-7-12(11)18-15-19-20-16(24-15)23-9-13-10-5-1-4-8-14(10)22-21-13/h2-3,6-7H,1,4-5,8-9H2,(H,18,19).
What are the key properties of N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 362.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86901024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).