4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C15H21N3O3S — CID 102560461

IUPAC4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOCc1nc(CC(=O)N2CC(=O)NC3CCCCC32)cs1
InChIInChI=1S/C15H21N3O3S/c1-21-8-14-16-10(9-22-14)6-15(20)18-7-13(19)17-11-4-2-3-5-12(11)18/h9,11-12H,2-8H2,1H3,(H,17,19)
InChIKeyPCQGFFNTVLNFQT-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.10
Rot. Bonds4

About 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 102560461) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID102560461
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOCc1nc(CC(=O)N2CC(=O)NC3CCCCC32)cs1
InChIInChI=1S/C15H21N3O3S/c1-21-8-14-16-10(9-22-14)6-15(20)18-7-13(19)17-11-4-2-3-5-12(11)18/h9,11-12H,2-8H2,1H3,(H,17,19)
InChIKeyPCQGFFNTVLNFQT-UHFFFAOYSA-N
XLogP1.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 102560461) is 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is COCc1nc(CC(=O)N2CC(=O)NC3CCCCC32)cs1.
What is the InChIKey of 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is PCQGFFNTVLNFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-21-8-14-16-10(9-22-14)6-15(20)18-7-13(19)17-11-4-2-3-5-12(11)18/h9,11-12H,2-8H2,1H3,(H,17,19).
What are the key properties of 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 323.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]acetyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 102560461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).