(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

C13H16F3N3O3S — CID 155824611

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C1CC[C@H]2[C@@H](CCN2Cc2nccs2)N1
InChIInChI=1S/C11H15N3OS.C2HF3O2/c15-10-2-1-9-8(13-10)3-5-14(9)7-11-12-4-6-16-11;3-2(4,5)1(6)7/h4,6,8-9H,1-3,5,7H2,(H,13,15);(H,6,7)/t8-,9+;/m1./s1
InChIKeyFUTKOADQEALVKT-RJUBDTSPSA-N
MW351.35 g/mol
LogP1.63
Rot. Bonds2

About (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

(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 (PubChem CID 155824611) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155824611
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C1CC[C@H]2[C@@H](CCN2Cc2nccs2)N1
InChIInChI=1S/C11H15N3OS.C2HF3O2/c15-10-2-1-9-8(13-10)3-5-14(9)7-11-12-4-6-16-11;3-2(4,5)1(6)7/h4,6,8-9H,1-3,5,7H2,(H,13,15);(H,6,7)/t8-,9+;/m1./s1
InChIKeyFUTKOADQEALVKT-RJUBDTSPSA-N
XLogP1.63
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
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
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
CID 175846970
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
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155834109
N-propan-2-yl-2-[(1S,5R)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841106
9-(1,3-Thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155854009
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@@H](CCN2Cc2nccs2)N1.
What is the InChIKey of (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?
The InChIKey is FUTKOADQEALVKT-RJUBDTSPSA-N. The full InChI is InChI=1S/C11H15N3OS.C2HF3O2/c15-10-2-1-9-8(13-10)3-5-14(9)7-11-12-4-6-16-11;3-2(4,5)1(6)7/h4,6,8-9H,1-3,5,7H2,(H,13,15);(H,6,7)/t8-,9+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 351.35 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155824611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).