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

C19H29N3O2S — CID 135989755

IUPAC5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)N1CCC(CC2(C)S/C(=N\[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1
InChIInChI=1S/C19H29N3O2S/c1-12(23)22-7-5-13(6-8-22)11-19(2)17(24)21-18(25-19)20-16-10-14-3-4-15(16)9-14/h13-16H,3-11H2,1-2H3,(H,20,21,24)/t14-,15+,16+,19?/m1/s1
InChIKeyMCDAKVSVFGTCMR-JKNQXWEOSA-N
MW363.53 g/mol
LogP2.80
Rot. Bonds3

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

5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135989755) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
PubChem CID135989755
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)N1CCC(CC2(C)S/C(=N\[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1
InChIInChI=1S/C19H29N3O2S/c1-12(23)22-7-5-13(6-8-22)11-19(2)17(24)21-18(25-19)20-16-10-14-3-4-15(16)9-14/h13-16H,3-11H2,1-2H3,(H,20,21,24)/t14-,15+,16+,19?/m1/s1
InChIKeyMCDAKVSVFGTCMR-JKNQXWEOSA-N
XLogP2.80
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one is CC(=O)N1CCC(CC2(C)S/C(=N\[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1.
What is the InChIKey of 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is MCDAKVSVFGTCMR-JKNQXWEOSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-12(23)22-7-5-13(6-8-22)11-19(2)17(24)21-18(25-19)20-16-10-14-3-4-15(16)9-14/h13-16H,3-11H2,1-2H3,(H,20,21,24)/t14-,15+,16+,19?/m1/s1.
What are the key properties of 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 363.53 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).