1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione

C25H38N2O3S — CID 58048265

IUPAC1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione
SMILESCC(=O)CCCCC(=O)N1CCC(CC2(C)SC(C[C@H]3C[C@@H]4CC[C@H]3C4)=NC2=O)CC1
InChIInChI=1S/C25H38N2O3S/c1-17(28)5-3-4-6-23(29)27-11-9-18(10-12-27)16-25(2)24(30)26-22(31-25)15-21-14-19-7-8-20(21)13-19/h18-21H,3-16H2,1-2H3/t19-,20+,21-,25?/m1/s1
InChIKeyFDZJIHRCCNLYOQ-UQJRMYRASA-N
MW446.66 g/mol
LogP5.02
Rot. Bonds9

About 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione

1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione (PubChem CID 58048265) has the molecular formula C25H38N2O3S and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione.

Molecular Properties

Compound Name1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione
PubChem CID58048265
Molecular FormulaC25H38N2O3S
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC Name1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione
SMILESCC(=O)CCCCC(=O)N1CCC(CC2(C)SC(C[C@H]3C[C@@H]4CC[C@H]3C4)=NC2=O)CC1
InChIInChI=1S/C25H38N2O3S/c1-17(28)5-3-4-6-23(29)27-11-9-18(10-12-27)16-25(2)24(30)26-22(31-25)15-21-14-19-7-8-20(21)13-19/h18-21H,3-16H2,1-2H3/t19-,20+,21-,25?/m1/s1
InChIKeyFDZJIHRCCNLYOQ-UQJRMYRASA-N
XLogP5.02
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
(5R)-2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one
CID 58048203
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464
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,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-5-methyl-1,3-thiazol-4-one
CID 157383641
tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate
CID 135989337
1-(4-methylpiperidin-1-yl)hexane-1,5-dione
CID 156884864
6-[1-[2-(methylamino)acetyl]piperidin-4-yl]hexan-2-one
CID 164535566
2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
CID 143147198
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
CID 58048178
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 107159957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione?
The IUPAC name of 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione (CID 58048265) is 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione.
What is the SMILES notation for 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione?
The canonical SMILES for 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione is CC(=O)CCCCC(=O)N1CCC(CC2(C)SC(C[C@H]3C[C@@H]4CC[C@H]3C4)=NC2=O)CC1.
What is the InChIKey of 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione?
The InChIKey is FDZJIHRCCNLYOQ-UQJRMYRASA-N. The full InChI is InChI=1S/C25H38N2O3S/c1-17(28)5-3-4-6-23(29)27-11-9-18(10-12-27)16-25(2)24(30)26-22(31-25)15-21-14-19-7-8-20(21)13-19/h18-21H,3-16H2,1-2H3/t19-,20+,21-,25?/m1/s1.
What are the key properties of 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione?
1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione has a molecular weight of 446.66 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-methyl-4-oxo-1,3-thiazol-5-yl]methyl]piperidin-1-yl]heptane-1,6-dione is sourced from PubChem (CID 58048265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).