2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one

C17H27N3OS — CID 136595644

IUPAC2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one
SMILESCN1CCC(C2(C)S/C(=N/[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1
InChIInChI=1S/C17H27N3OS/c1-17(13-5-7-20(2)8-6-13)15(21)19-16(22-17)18-14-10-11-3-4-12(14)9-11/h11-14H,3-10H2,1-2H3,(H,18,19,21)/t11-,12+,14+,17?/m1/s1
InChIKeyOOXGWMRCVJXCSQ-TVIMLSBZSA-N
MW321.49 g/mol
LogP2.49
Rot. Bonds2

About 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one (PubChem CID 136595644) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one
PubChem CID136595644
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one
SMILESCN1CCC(C2(C)S/C(=N/[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1
InChIInChI=1S/C17H27N3OS/c1-17(13-5-7-20(2)8-6-13)15(21)19-16(22-17)18-14-10-11-3-4-12(14)9-11/h11-14H,3-10H2,1-2H3,(H,18,19,21)/t11-,12+,14+,17?/m1/s1
InChIKeyOOXGWMRCVJXCSQ-TVIMLSBZSA-N
XLogP2.49
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one
CID 135989671
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one
CID 135989445
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one
CID 135989580
(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 158700064
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
CID 135999762
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503261
2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
CID 135989482
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136503128
5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 135989755
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
CID 135989710
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
CID 135989355

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one (CID 136595644) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one is CN1CCC(C2(C)S/C(=N/[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1.
What is the InChIKey of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is OOXGWMRCVJXCSQ-TVIMLSBZSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-17(13-5-7-20(2)8-6-13)15(21)19-16(22-17)18-14-10-11-3-4-12(14)9-11/h11-14H,3-10H2,1-2H3,(H,18,19,21)/t11-,12+,14+,17?/m1/s1.
What are the key properties of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one?
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 321.49 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136595644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).