(3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

C15H17N3OS — CID 70328122

IUPAC(3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCN[C@@]1(Cc2ccccc2)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C15H17N3OS/c1-17-15(7-11-5-3-2-4-6-11)8-13-18(14(15)19)12(9-16)10-20-13/h2-6,12-13,17H,7-8,10H2,1H3/t12-,13+,15+/m1/s1
InChIKeyUDMMXVSVCPLPQD-IPYPFGDCSA-N
MW287.39 g/mol
LogP1.38
Rot. Bonds3

About (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

(3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 70328122) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID70328122
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCN[C@@]1(Cc2ccccc2)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C15H17N3OS/c1-17-15(7-11-5-3-2-4-6-11)8-13-18(14(15)19)12(9-16)10-20-13/h2-6,12-13,17H,7-8,10H2,1H3/t12-,13+,15+/m1/s1
InChIKeyUDMMXVSVCPLPQD-IPYPFGDCSA-N
XLogP1.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 70328122) is (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is CN[C@@]1(Cc2ccccc2)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is UDMMXVSVCPLPQD-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-17-15(7-11-5-3-2-4-6-11)8-13-18(14(15)19)12(9-16)10-20-13/h2-6,12-13,17H,7-8,10H2,1H3/t12-,13+,15+/m1/s1.
What are the key properties of (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 287.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-benzyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 70328122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).