(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine

C18H19N3OS — CID 937321

IUPAC(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
SMILESCc1ccc(CSc2nnc([C@@H](N)Cc3ccccc3)o2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-7-9-15(10-8-13)12-23-18-21-20-17(22-18)16(19)11-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3/t16-/m0/s1
InChIKeyQDISOYQJSMJFDN-INIZCTEOSA-N
MW325.44 g/mol
LogP3.91
Rot. Bonds6

About (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine

(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine (PubChem CID 937321) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
PubChem CID937321
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
SMILESCc1ccc(CSc2nnc([C@@H](N)Cc3ccccc3)o2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-7-9-15(10-8-13)12-23-18-21-20-17(22-18)16(19)11-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3/t16-/m0/s1
InChIKeyQDISOYQJSMJFDN-INIZCTEOSA-N
XLogP3.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067
(1R)-1-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 6546261
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 3739605
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
2-phenyl-1-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 22694291
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780
ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 52995027
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide chloride
CID 53314688
2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3367181
(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6602711

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The IUPAC name of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine (CID 937321) is (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine.
What is the SMILES notation for (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The canonical SMILES for (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine is Cc1ccc(CSc2nnc([C@@H](N)Cc3ccccc3)o2)cc1.
What is the InChIKey of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
The InChIKey is QDISOYQJSMJFDN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-7-9-15(10-8-13)12-23-18-21-20-17(22-18)16(19)11-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine?
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine has a molecular weight of 325.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine is sourced from PubChem (CID 937321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).