5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine

C22H28N4O2S2 — CID 22971210

IUPAC5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine
SMILESCC(C)(C)c1cnc(CSc2cnc(Nc3cccc(CN4CCOCC4)c3)s2)o1
InChIInChI=1S/C22H28N4O2S2/c1-22(2,3)18-12-23-19(28-18)15-29-20-13-24-21(30-20)25-17-6-4-5-16(11-17)14-26-7-9-27-10-8-26/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,24,25)
InChIKeyHPZZNQMKAUYMHR-UHFFFAOYSA-N
MW444.63 g/mol
LogP5.30
Rot. Bonds7

About 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine

5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 22971210) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID22971210
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine
SMILESCC(C)(C)c1cnc(CSc2cnc(Nc3cccc(CN4CCOCC4)c3)s2)o1
InChIInChI=1S/C22H28N4O2S2/c1-22(2,3)18-12-23-19(28-18)15-29-20-13-24-21(30-20)25-17-6-4-5-16(11-17)14-26-7-9-27-10-8-26/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,24,25)
InChIKeyHPZZNQMKAUYMHR-UHFFFAOYSA-N
XLogP5.30
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine (CID 22971210) is 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine is CC(C)(C)c1cnc(CSc2cnc(Nc3cccc(CN4CCOCC4)c3)s2)o1.
What is the InChIKey of 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is HPZZNQMKAUYMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-22(2,3)18-12-23-19(28-18)15-29-20-13-24-21(30-20)25-17-6-4-5-16(11-17)14-26-7-9-27-10-8-26/h4-6,11-13H,7-10,14-15H2,1-3H3,(H,24,25).
What are the key properties of 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine?
5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 444.63 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 22971210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).