3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one

C19H29N5O2S — CID 46972569

IUPAC3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)NC2CCCCC2N1C(=O)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C19H29N5O2S/c1-19(2)17(26)21-14-5-3-4-6-15(14)24(19)16(25)13-22-8-10-23(11-9-22)18-20-7-12-27-18/h7,12,14-15H,3-6,8-11,13H2,1-2H3,(H,21,26)
InChIKeyDGHGIZBGMOIECQ-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.31
Rot. Bonds3

About 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one (PubChem CID 46972569) has the molecular formula C19H29N5O2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
PubChem CID46972569
Molecular FormulaC19H29N5O2S
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC Name3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)NC2CCCCC2N1C(=O)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C19H29N5O2S/c1-19(2)17(26)21-14-5-3-4-6-15(14)24(19)16(25)13-22-8-10-23(11-9-22)18-20-7-12-27-18/h7,12,14-15H,3-6,8-11,13H2,1-2H3,(H,21,26)
InChIKeyDGHGIZBGMOIECQ-UHFFFAOYSA-N
XLogP1.31
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

N-cyclopropyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 29439867
4-[(4aR,8aS)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoate
CID 6969809
N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
(2S)-N-cycloheptyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 30138516
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
2-[4-[(2-methylpiperidin-2-yl)methyl]piperazin-1-yl]-1,3-thiazole
CID 104594689
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclohexan-1-ol
CID 60714895
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28739
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
N-[cyclopropyl(phenyl)methyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 86919337
N-(1-cyanocyclohexyl)-N-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51312021

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one (CID 46972569) is 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one is CC1(C)C(=O)NC2CCCCC2N1C(=O)CN1CCN(c2nccs2)CC1.
What is the InChIKey of 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
The InChIKey is DGHGIZBGMOIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S/c1-19(2)17(26)21-14-5-3-4-6-15(14)24(19)16(25)13-22-8-10-23(11-9-22)18-20-7-12-27-18/h7,12,14-15H,3-6,8-11,13H2,1-2H3,(H,21,26).
What are the key properties of 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one has a molecular weight of 391.54 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 46972569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).