(2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine

C14H20N2O2S — CID 125435913

IUPAC(2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine
SMILESCCSC[C@H](C)NCc1nc2cc(OC)ccc2o1
InChIInChI=1S/C14H20N2O2S/c1-4-19-9-10(2)15-8-14-16-12-7-11(17-3)5-6-13(12)18-14/h5-7,10,15H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyRURNTTHQQLXOPN-JTQLQIEISA-N
MW280.39 g/mol
LogP3.07
Rot. Bonds7

About (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine

(2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine (PubChem CID 125435913) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine
PubChem CID125435913
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine
SMILESCCSC[C@H](C)NCc1nc2cc(OC)ccc2o1
InChIInChI=1S/C14H20N2O2S/c1-4-19-9-10(2)15-8-14-16-12-7-11(17-3)5-6-13(12)18-14/h5-7,10,15H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyRURNTTHQQLXOPN-JTQLQIEISA-N
XLogP3.07
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine with MolForge

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Related Compounds

N-ethyl-2-(5-methoxy-1,3-benzoxazol-2-yl)ethanamine
CID 102696814
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
2-(isocyanomethyl)-5-methoxy-1,3-benzoxazole
CID 83483455
N-[(6-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 102696307
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine
CID 81433352
5-ethoxy-2-[(5-ethoxy-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468058
N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
CID 70753555
N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6-methyl-4-oxopyran-2-carboxamide
CID 91794515
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309
N-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]propan-2-amine
CID 102696419
N-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4-methylaniline
CID 102696947
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
CID 102696845

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine?
The IUPAC name of (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine (CID 125435913) is (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine is CCSC[C@H](C)NCc1nc2cc(OC)ccc2o1.
What is the InChIKey of (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine?
The InChIKey is RURNTTHQQLXOPN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-19-9-10(2)15-8-14-16-12-7-11(17-3)5-6-13(12)18-14/h5-7,10,15H,4,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine?
(2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine has a molecular weight of 280.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethylsulfanyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 125435913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).