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

C17H24N4O2S — CID 97379332

IUPAC(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)N2CCCC2)cs1
InChIInChI=1S/C17H24N4O2S/c1-12-18-13(11-24-12)10-21-15-6-9-20(14(15)4-5-16(21)22)17(23)19-7-2-3-8-19/h11,14-15H,2-10H2,1H3/t14-,15-/m1/s1
InChIKeyPUQGIZAMZPMFSP-HUUCEWRRSA-N
MW348.47 g/mol
LogP2.23
Rot. Bonds2

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

(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379332) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379332
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)N2CCCC2)cs1
InChIInChI=1S/C17H24N4O2S/c1-12-18-13(11-24-12)10-21-15-6-9-20(14(15)4-5-16(21)22)17(23)19-7-2-3-8-19/h11,14-15H,2-10H2,1H3/t14-,15-/m1/s1
InChIKeyPUQGIZAMZPMFSP-HUUCEWRRSA-N
XLogP2.23
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
CID 97387133
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460879
(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460880
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 127024024
(8aS)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 97185358
(8aS)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 97185360
(3aR,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824958
(3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155833057
2-[[4-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 37300608
3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944210
(5R)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 97374202
(5S)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 97374203

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379332) is (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)N2CCCC2)cs1.
What is the InChIKey of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is PUQGIZAMZPMFSP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12-18-13(11-24-12)10-21-15-6-9-20(14(15)4-5-16(21)22)17(23)19-7-2-3-8-19/h11,14-15H,2-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 348.47 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).