2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one

C33H40N2O5S — CID 58048034

IUPAC2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one
SMILESCC1(CC2CCN(C(=O)c3cccc(OCCCC(=O)c4ccoc4)c3)CC2)SC(C[C@H]2CC3CCC2C3)=NC1=O
InChIInChI=1S/C33H40N2O5S/c1-33(32(38)34-30(41-33)19-27-17-23-7-8-24(27)16-23)20-22-9-12-35(13-10-22)31(37)25-4-2-5-28(18-25)40-14-3-6-29(36)26-11-15-39-21-26/h2,4-5,11,15,18,21-24,27H,3,6-10,12-14,16-17,19-20H2,1H3/t23?,24?,27-,33?/m1/s1
InChIKeyYWCXSUMKXJUKFS-UGPZBKSYSA-N
MW576.76 g/mol
LogP6.82
Rot. Bonds11

About 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one

2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one (PubChem CID 58048034) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one
PubChem CID58048034
Molecular FormulaC33H40N2O5S
Molecular Weight576.76 g/mol
Exact Mass576.27
IUPAC Name2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one
SMILESCC1(CC2CCN(C(=O)c3cccc(OCCCC(=O)c4ccoc4)c3)CC2)SC(C[C@H]2CC3CCC2C3)=NC1=O
InChIInChI=1S/C33H40N2O5S/c1-33(32(38)34-30(41-33)19-27-17-23-7-8-24(27)16-23)20-22-9-12-35(13-10-22)31(37)25-4-2-5-28(18-25)40-14-3-6-29(36)26-11-15-39-21-26/h2,4-5,11,15,18,21-24,27H,3,6-10,12-14,16-17,19-20H2,1H3/t23?,24?,27-,33?/m1/s1
InChIKeyYWCXSUMKXJUKFS-UGPZBKSYSA-N
XLogP6.82
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one?
The IUPAC name of 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one (CID 58048034) is 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one?
The canonical SMILES for 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one is CC1(CC2CCN(C(=O)c3cccc(OCCCC(=O)c4ccoc4)c3)CC2)SC(C[C@H]2CC3CCC2C3)=NC1=O.
What is the InChIKey of 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one?
The InChIKey is YWCXSUMKXJUKFS-UGPZBKSYSA-N. The full InChI is InChI=1S/C33H40N2O5S/c1-33(32(38)34-30(41-33)19-27-17-23-7-8-24(27)16-23)20-22-9-12-35(13-10-22)31(37)25-4-2-5-28(18-25)40-14-3-6-29(36)26-11-15-39-21-26/h2,4-5,11,15,18,21-24,27H,3,6-10,12-14,16-17,19-20H2,1H3/t23?,24?,27-,33?/m1/s1.
What are the key properties of 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one?
2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one has a molecular weight of 576.76 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one is sourced from PubChem (CID 58048034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).