(2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine

C15H21N3OS2 — CID 59849359

IUPAC(2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
SMILESCC(C)(C)c1cncc(OC[C@@H](N)CSc2nccs2)c1
InChIInChI=1S/C15H21N3OS2/c1-15(2,3)11-6-13(8-17-7-11)19-9-12(16)10-21-14-18-4-5-20-14/h4-8,12H,9-10,16H2,1-3H3/t12-/m1/s1
InChIKeyRIMKPGCLARVKIW-GFCCVEGCSA-N
MW323.49 g/mol
LogP3.33
Rot. Bonds6

About (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine

(2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine (PubChem CID 59849359) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
PubChem CID59849359
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name(2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
SMILESCC(C)(C)c1cncc(OC[C@@H](N)CSc2nccs2)c1
InChIInChI=1S/C15H21N3OS2/c1-15(2,3)11-6-13(8-17-7-11)19-9-12(16)10-21-14-18-4-5-20-14/h4-8,12H,9-10,16H2,1-3H3/t12-/m1/s1
InChIKeyRIMKPGCLARVKIW-GFCCVEGCSA-N
XLogP3.33
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
The IUPAC name of (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine (CID 59849359) is (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine.
What is the SMILES notation for (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
The canonical SMILES for (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine is CC(C)(C)c1cncc(OC[C@@H](N)CSc2nccs2)c1.
What is the InChIKey of (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
The InChIKey is RIMKPGCLARVKIW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-15(2,3)11-6-13(8-17-7-11)19-9-12(16)10-21-14-18-4-5-20-14/h4-8,12H,9-10,16H2,1-3H3/t12-/m1/s1.
What are the key properties of (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
(2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine has a molecular weight of 323.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-tert-butyl-3-pyridinyl)oxy]-3-(1,3-thiazol-2-ylsulfanyl)propan-2-amine is sourced from PubChem (CID 59849359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).