[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

C14H21N3OS — CID 97402070

IUPAC[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC(C)CN1C[C@@H]2CN(C(=O)c3cscn3)C[C@@H]2C1
InChIInChI=1S/C14H21N3OS/c1-10(2)3-16-4-11-6-17(7-12(11)5-16)14(18)13-8-19-9-15-13/h8-12H,3-7H2,1-2H3/t11-,12+
InChIKeyIYYWLGUGPXANNQ-TXEJJXNPSA-N
MW279.41 g/mol
LogP1.80
Rot. Bonds3

About [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97402070) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97402070
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC(C)CN1C[C@@H]2CN(C(=O)c3cscn3)C[C@@H]2C1
InChIInChI=1S/C14H21N3OS/c1-10(2)3-16-4-11-6-17(7-12(11)5-16)14(18)13-8-19-9-15-13/h8-12H,3-7H2,1-2H3/t11-,12+
InChIKeyIYYWLGUGPXANNQ-TXEJJXNPSA-N
XLogP1.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134077489
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 130914065
(3,4-dimethoxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 103533846
(2,6-dimethylmorpholin-4-yl)-(1,3-thiazol-4-yl)methanone
CID 63037738
[(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823709
(7S)-1-(2-methylpropyl)-5-(1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid
CID 97390164
3-phenyl-1-[5-(1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 131646389
[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97386153
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 126932335
[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 155798968

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (CID 97402070) is [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is CC(C)CN1C[C@@H]2CN(C(=O)c3cscn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is IYYWLGUGPXANNQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10(2)3-16-4-11-6-17(7-12(11)5-16)14(18)13-8-19-9-15-13/h8-12H,3-7H2,1-2H3/t11-,12+.
What are the key properties of [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 279.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97402070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).