(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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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).