4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide

C36H53N5O2S — CID 163876530

IUPAC4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESC[C@@H]1[C@@H](NCC2[C@H]([C@H](C)O)CON2Cc2cccc(N3CCN(C(=S)NCCc4ccccc4)CC3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C36H53N5O2S/c1-25-32-20-29(36(32,3)4)21-33(25)38-22-34-31(26(2)42)24-43-41(34)23-28-11-8-12-30(19-28)39-15-17-40(18-16-39)35(44)37-14-13-27-9-6-5-7-10-27/h5-12,19,25-26,29,31-34,38,42H,13-18,20-24H2,1-4H3,(H,37,44)/t25-,26-,29+,31-,32-,33-,34?/m0/s1
InChIKeyPPJGTZDXOQTFRI-OREQCADTSA-N
MW619.92 g/mol
LogP4.70
Rot. Bonds10

About 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide

4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 163876530) has the molecular formula C36H53N5O2S and a molecular weight of 619.92 g/mol. Its IUPAC name is 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID163876530
Molecular FormulaC36H53N5O2S
Molecular Weight619.92 g/mol
Exact Mass619.39
IUPAC Name4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESC[C@@H]1[C@@H](NCC2[C@H]([C@H](C)O)CON2Cc2cccc(N3CCN(C(=S)NCCc4ccccc4)CC3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C36H53N5O2S/c1-25-32-20-29(36(32,3)4)21-33(25)38-22-34-31(26(2)42)24-43-41(34)23-28-11-8-12-30(19-28)39-15-17-40(18-16-39)35(44)37-14-13-27-9-6-5-7-10-27/h5-12,19,25-26,29,31-34,38,42H,13-18,20-24H2,1-4H3,(H,37,44)/t25-,26-,29+,31-,32-,33-,34?/m0/s1
InChIKeyPPJGTZDXOQTFRI-OREQCADTSA-N
XLogP4.70
TPSA63.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.92
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 163876530) is 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is C[C@@H]1[C@@H](NCC2[C@H]([C@H](C)O)CON2Cc2cccc(N3CCN(C(=S)NCCc4ccccc4)CC3)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is PPJGTZDXOQTFRI-OREQCADTSA-N. The full InChI is InChI=1S/C36H53N5O2S/c1-25-32-20-29(36(32,3)4)21-33(25)38-22-34-31(26(2)42)24-43-41(34)23-28-11-8-12-30(19-28)39-15-17-40(18-16-39)35(44)37-14-13-27-9-6-5-7-10-27/h5-12,19,25-26,29,31-34,38,42H,13-18,20-24H2,1-4H3,(H,37,44)/t25-,26-,29+,31-,32-,33-,34?/m0/s1.
What are the key properties of 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 619.92 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4S)-4-[(1S)-1-hydroxyethyl]-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 163876530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).