(4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile

C15H16N4OS — CID 136879595

IUPAC(4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)(C)c1noc2c1[C@@H](c1cccs1)C(C#N)=C(N)N2
InChIInChI=1S/C15H16N4OS/c1-15(2,3)12-11-10(9-5-4-6-21-9)8(7-16)13(17)18-14(11)20-19-12/h4-6,10,18H,17H2,1-3H3/t10-/m1/s1
InChIKeyUPCQNBINKKGCHK-SNVBAGLBSA-N
MW300.39 g/mol
LogP3.28
Rot. Bonds1

About (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile

(4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 136879595) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID136879595
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name(4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)(C)c1noc2c1[C@@H](c1cccs1)C(C#N)=C(N)N2
InChIInChI=1S/C15H16N4OS/c1-15(2,3)12-11-10(9-5-4-6-21-9)8(7-16)13(17)18-14(11)20-19-12/h4-6,10,18H,17H2,1-3H3/t10-/m1/s1
InChIKeyUPCQNBINKKGCHK-SNVBAGLBSA-N
XLogP3.28
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile (CID 136879595) is (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile is CC(C)(C)c1noc2c1[C@@H](c1cccs1)C(C#N)=C(N)N2.
What is the InChIKey of (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is UPCQNBINKKGCHK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-15(2,3)12-11-10(9-5-4-6-21-9)8(7-16)13(17)18-14(11)20-19-12/h4-6,10,18H,17H2,1-3H3/t10-/m1/s1.
What are the key properties of (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile?
(4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 300.39 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-tert-butyl-4-thiophen-2-yl-4,7-dihydro-[1,2]oxazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 136879595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).