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

C14H19N3OS — CID 97404051

IUPAC(3aR,7aR)-4-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C14H19N3OS/c1-2-7-17-12-5-8-16(10-13-15-6-9-19-13)11(12)3-4-14(17)18/h2,6,9,11-12H,1,3-5,7-8,10H2/t11-,12-/m1/s1
InChIKeyBCRCLVXBYKAJDR-VXGBXAGGSA-N
MW277.39 g/mol
LogP1.89
Rot. Bonds4

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

(3aR,7aR)-4-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97404051) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (3aR,7aR)-4-prop-2-enyl-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-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97404051
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(3aR,7aR)-4-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1
InChIInChI=1S/C14H19N3OS/c1-2-7-17-12-5-8-16(10-13-15-6-9-19-13)11(12)3-4-14(17)18/h2,6,9,11-12H,1,3-5,7-8,10H2/t11-,12-/m1/s1
InChIKeyBCRCLVXBYKAJDR-VXGBXAGGSA-N
XLogP1.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,7aR)-4-prop-2-enyl-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
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
(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
(5R,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 125249461
(5R)-5-(piperidin-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078080
(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078095
N-methyl-3-(1-methyl-2-piperidinyl)-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 72906322
1-[1-(1,3-Thiazol-2-ylmethyl)piperidin-3-YL]pyrrolidin-2-one
CID 74243734

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-prop-2-enyl-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-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97404051) is (3aR,7aR)-4-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1.
What is the InChIKey of (3aR,7aR)-4-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is BCRCLVXBYKAJDR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-2-7-17-12-5-8-16(10-13-15-6-9-19-13)11(12)3-4-14(17)18/h2,6,9,11-12H,1,3-5,7-8,10H2/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-4-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 277.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97404051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).