2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

C14H20N4O2S — CID 124810251

IUPAC2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)C[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C14H20N4O2S/c1-16(2)14(20)9-18-10-3-5-17(11(10)7-13(18)19)8-12-15-4-6-21-12/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVAFZAZFDKMKTMK-GHMZBOCLSA-N
MW308.41 g/mol
LogP0.41
Rot. Bonds4

About 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (PubChem CID 124810251) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
PubChem CID124810251
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)C[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C14H20N4O2S/c1-16(2)14(20)9-18-10-3-5-17(11(10)7-13(18)19)8-12-15-4-6-21-12/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVAFZAZFDKMKTMK-GHMZBOCLSA-N
XLogP0.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)
CID 155840586
2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 98778739
2-[[(3aS,5R,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97387200
(3aR,7aR)-4-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155861682
2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
CID 97459042
(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022761
2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155838989
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124792433
2-[[(3aS,5R,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155862413
N,N-dimethyl-2-[8-methyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]acetamide
CID 131663581
2-[[(4aR,6S,7aS)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-N,N-dimethylacetamide
CID 124806966
(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 72715890

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (CID 124810251) is 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)C[C@@H]2[C@H]1CCN2Cc1nccs1.
What is the InChIKey of 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The InChIKey is VAFZAZFDKMKTMK-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-16(2)14(20)9-18-10-3-5-17(11(10)7-13(18)19)8-12-15-4-6-21-12/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide has a molecular weight of 308.41 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 124810251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).