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

C14H15N3OS — CID 11406559

IUPAC(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C14H15N3OS/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10/h1-5,11-12H,6-7,9,16H2/t11-,12+,14-/m1/s1
InChIKeyWAKHVOLEKCORAG-MBNYWOFBSA-N
MW273.36 g/mol
LogP1.12
Rot. Bonds2

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

(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 11406559) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID11406559
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C14H15N3OS/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10/h1-5,11-12H,6-7,9,16H2/t11-,12+,14-/m1/s1
InChIKeyWAKHVOLEKCORAG-MBNYWOFBSA-N
XLogP1.12
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11551087
(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
(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11688154
(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 45269993
N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24687173
7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24819834
(3S,6R,7aR)-6-benzyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 10475388
(3R,6R,7aS)-5-oxo-6-(phenethylamino)hexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45269995
3-[3-[(5R)-5-benzyl-2-oxo-3-propyl-pyrrolidin-1-yl]-2-oxo-propanoyl]-N-tert-butyl-thiazolidine-4-carboxamide
CID 477393
(3R,6R,7aS)-6-Amino-6-benzyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 11406558
(3R,6S,7aS)-6-amino-5-oxo-6-phenylhexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11551088
(3R,6R,7aS)-6-amino-5-oxo-6-phenethylhexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11558852

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 11406559) is (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12.
What is the InChIKey of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is WAKHVOLEKCORAG-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H15N3OS/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10/h1-5,11-12H,6-7,9,16H2/t11-,12+,14-/m1/s1.
What are the key properties of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 273.36 g/mol, XLogP of 1.12, 2 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-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 11406559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).