1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C13H18ClN3OS — CID 103197411

IUPAC1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(c1nc(CCl)cs1)N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H18ClN3OS/c1-8(13-16-9(5-14)7-19-13)17-4-2-3-10-11(17)6-15-12(10)18/h7-8,10-11H,2-6H2,1H3,(H,15,18)
InChIKeyYCEWVKPEIVLCDO-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.15
Rot. Bonds3

About 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103197411) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103197411
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(c1nc(CCl)cs1)N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H18ClN3OS/c1-8(13-16-9(5-14)7-19-13)17-4-2-3-10-11(17)6-15-12(10)18/h7-8,10-11H,2-6H2,1H3,(H,15,18)
InChIKeyYCEWVKPEIVLCDO-UHFFFAOYSA-N
XLogP2.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103197411) is 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(c1nc(CCl)cs1)N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YCEWVKPEIVLCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-8(13-16-9(5-14)7-19-13)17-4-2-3-10-11(17)6-15-12(10)18/h7-8,10-11H,2-6H2,1H3,(H,15,18).
What are the key properties of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 299.83 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103197411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).