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

C12H17N3OS — CID 97379202

IUPAC(3aR,7aR)-4-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C12H17N3OS/c1-14-9-4-6-15(8-11-13-5-7-17-11)10(9)2-3-12(14)16/h5,7,9-10H,2-4,6,8H2,1H3/t9-,10-/m1/s1
InChIKeyLLUKGKSCSHDMBL-NXEZZACHSA-N
MW251.35 g/mol
LogP1.34
Rot. Bonds2

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

(3aR,7aR)-4-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379202) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is (3aR,7aR)-4-methyl-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-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379202
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name(3aR,7aR)-4-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C12H17N3OS/c1-14-9-4-6-15(8-11-13-5-7-17-11)10(9)2-3-12(14)16/h5,7,9-10H,2-4,6,8H2,1H3/t9-,10-/m1/s1
InChIKeyLLUKGKSCSHDMBL-NXEZZACHSA-N
XLogP1.34
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-4-methyl-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

(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375552
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375574
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-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 118745442
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
CID 126830266
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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-methyl-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-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379202) is (3aR,7aR)-4-methyl-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-methyl-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-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1.
What is the InChIKey of (3aR,7aR)-4-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is LLUKGKSCSHDMBL-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-14-9-4-6-15(8-11-13-5-7-17-11)10(9)2-3-12(14)16/h5,7,9-10H,2-4,6,8H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3aR,7aR)-4-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 251.35 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-methyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).