(3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

C15H18ClN3OS — CID 11558851

IUPAC(3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@](N)(CCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H17N3OS.ClH/c16-9-12-10-20-13-8-15(17,14(19)18(12)13)7-6-11-4-2-1-3-5-11;/h1-5,12-13H,6-8,10,17H2;1H/t12-,13+,15-;/m1./s1
InChIKeyLOFZCAZPXULFIJ-ZCGPAKHCSA-N
MW323.85 g/mol
LogP1.94
Rot. Bonds3

About (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

(3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (PubChem CID 11558851) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
PubChem CID11558851
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name(3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@](N)(CCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H17N3OS.ClH/c16-9-12-10-20-13-8-15(17,14(19)18(12)13)7-6-11-4-2-1-3-5-11;/h1-5,12-13H,6-8,10,17H2;1H/t12-,13+,15-;/m1./s1
InChIKeyLOFZCAZPXULFIJ-ZCGPAKHCSA-N
XLogP1.94
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The IUPAC name of (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (CID 11558851) is (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The canonical SMILES for (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(CCc3ccccc3)C(=O)N12.
What is the InChIKey of (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The InChIKey is LOFZCAZPXULFIJ-ZCGPAKHCSA-N. The full InChI is InChI=1S/C15H17N3OS.ClH/c16-9-12-10-20-13-8-15(17,14(19)18(12)13)7-6-11-4-2-1-3-5-11;/h1-5,12-13H,6-8,10,17H2;1H/t12-,13+,15-;/m1./s1.
What are the key properties of (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
(3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride has a molecular weight of 323.85 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 11558851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).