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

C14H19N3OS — CID 933925

IUPAC(1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCc1ccc(CSc2nnc([C@@H](N)C(C)C)o2)cc1
InChIInChI=1S/C14H19N3OS/c1-9(2)12(15)13-16-17-14(18-13)19-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8,15H2,1-3H3/t12-/m0/s1
InChIKeyCDNPWFHTWZYMAS-LBPRGKRZSA-N
MW277.39 g/mol
LogP3.33
Rot. Bonds5

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

(1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 933925) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID933925
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCc1ccc(CSc2nnc([C@@H](N)C(C)C)o2)cc1
InChIInChI=1S/C14H19N3OS/c1-9(2)12(15)13-16-17-14(18-13)19-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8,15H2,1-3H3/t12-/m0/s1
InChIKeyCDNPWFHTWZYMAS-LBPRGKRZSA-N
XLogP3.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 933925) is (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is Cc1ccc(CSc2nnc([C@@H](N)C(C)C)o2)cc1.
What is the InChIKey of (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is CDNPWFHTWZYMAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)12(15)13-16-17-14(18-13)19-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8,15H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
(1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 277.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 933925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).