(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C15H24N4OS — CID 97404045

IUPAC(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C15H24N4OS/c1-17(2)8-9-19-13-5-7-18(11-14-16-6-10-21-14)12(13)3-4-15(19)20/h6,10,12-13H,3-5,7-9,11H2,1-2H3/t12-,13-/m1/s1
InChIKeyQGWGXXMICFSYIE-CHWSQXEVSA-N
MW308.45 g/mol
LogP1.27
Rot. Bonds5

About (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97404045) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97404045
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C15H24N4OS/c1-17(2)8-9-19-13-5-7-18(11-14-16-6-10-21-14)12(13)3-4-15(19)20/h6,10,12-13H,3-5,7-9,11H2,1-2H3/t12-,13-/m1/s1
InChIKeyQGWGXXMICFSYIE-CHWSQXEVSA-N
XLogP1.27
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

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1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118745116
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118745118
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118746773
1-{2-[Methyl(1,3-thiazol-2-ylmethyl)amino]ethyl}piperidin-2-one
CID 74248707
N-(1,3-thiazol-2-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
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N-(1,3-thiazol-2-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxamide
CID 126830802
(3aR,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824611
2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829236
(3aR,7aR)-4-(cyclopropylmethyl)-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 155854656
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97404045) is (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1.
What is the InChIKey of (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is QGWGXXMICFSYIE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-17(2)8-9-19-13-5-7-18(11-14-16-6-10-21-14)12(13)3-4-15(19)20/h6,10,12-13H,3-5,7-9,11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 308.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97404045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).