(3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

C15H17N3OS — CID 45269995

IUPAC(3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NCCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H17N3OS/c16-9-12-10-20-14-8-13(15(19)18(12)14)17-7-6-11-4-2-1-3-5-11/h1-5,12-14,17H,6-8,10H2/t12-,13-,14+/m1/s1
InChIKeyBUBCHOHAUHHBIL-MCIONIFRSA-N
MW287.39 g/mol
LogP1.38
Rot. Bonds4

About (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

(3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 45269995) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID45269995
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@@H](NCCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H17N3OS/c16-9-12-10-20-14-8-13(15(19)18(12)14)17-7-6-11-4-2-1-3-5-11/h1-5,12-14,17H,6-8,10H2/t12-,13-,14+/m1/s1
InChIKeyBUBCHOHAUHHBIL-MCIONIFRSA-N
XLogP1.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 45269995) is (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is N#C[C@@H]1CS[C@H]2C[C@@H](NCCc3ccccc3)C(=O)N12.
What is the InChIKey of (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is BUBCHOHAUHHBIL-MCIONIFRSA-N. The full InChI is InChI=1S/C15H17N3OS/c16-9-12-10-20-14-8-13(15(19)18(12)14)17-7-6-11-4-2-1-3-5-11/h1-5,12-14,17H,6-8,10H2/t12-,13-,14+/m1/s1.
What are the key properties of (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 287.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-5-oxo-6-(2-phenylethylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 45269995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).