5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

C14H14BrN5OS2 — CID 2501661

IUPAC5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCC(C)Nc1nnc(SCc2nnc(-c3ccccc3Br)o2)s1
InChIInChI=1S/C14H14BrN5OS2/c1-8(2)16-13-19-20-14(23-13)22-7-11-17-18-12(21-11)9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,16,19)
InChIKeyHKQNJUJXZGZWKP-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.46
Rot. Bonds6

About 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 2501661) has the molecular formula C14H14BrN5OS2 and a molecular weight of 412.34 g/mol. Its IUPAC name is 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID2501661
Molecular FormulaC14H14BrN5OS2
Molecular Weight412.34 g/mol
Exact Mass410.98
IUPAC Name5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCC(C)Nc1nnc(SCc2nnc(-c3ccccc3Br)o2)s1
InChIInChI=1S/C14H14BrN5OS2/c1-8(2)16-13-19-20-14(23-13)22-7-11-17-18-12(21-11)9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,16,19)
InChIKeyHKQNJUJXZGZWKP-UHFFFAOYSA-N
XLogP4.46
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-bromophenyl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2532092
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 60588645
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43249000
5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 9442192
5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 41299417
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66229712
2-(2-bromophenyl)-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30765253
N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47093988
N-(2-methylphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2096425
2-(2-bromophenyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 8706404
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8635628

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 2501661) is 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is CC(C)Nc1nnc(SCc2nnc(-c3ccccc3Br)o2)s1.
What is the InChIKey of 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is HKQNJUJXZGZWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5OS2/c1-8(2)16-13-19-20-14(23-13)22-7-11-17-18-12(21-11)9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,16,19).
What are the key properties of 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 412.34 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2501661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).