2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

C33H47ClN4O3S — CID 67153432

IUPAC2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN[C@@H](Cc3cccc(Cl)c3)CN(C)C)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C33H47ClN4O3S/c1-22-29-17-26(33(29,2)3)18-30(22)36-32(39)31-12-13-42(40,41)38(31)20-25-10-6-9-24(14-25)19-35-28(21-37(4)5)16-23-8-7-11-27(34)15-23/h6-11,14-15,22,26,28-31,35H,12-13,16-21H2,1-5H3,(H,36,39)/t22-,26+,28-,29-,30-,31?/m0/s1
InChIKeyMPQNYFXUZWQCHU-OVPSMRRQSA-N
MW615.28 g/mol
LogP4.69
Rot. Bonds11

About 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (PubChem CID 67153432) has the molecular formula C33H47ClN4O3S and a molecular weight of 615.28 g/mol. Its IUPAC name is 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
PubChem CID67153432
Molecular FormulaC33H47ClN4O3S
Molecular Weight615.28 g/mol
Exact Mass614.31
IUPAC Name2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN[C@@H](Cc3cccc(Cl)c3)CN(C)C)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C33H47ClN4O3S/c1-22-29-17-26(33(29,2)3)18-30(22)36-32(39)31-12-13-42(40,41)38(31)20-25-10-6-9-24(14-25)19-35-28(21-37(4)5)16-23-8-7-11-27(34)15-23/h6-11,14-15,22,26,28-31,35H,12-13,16-21H2,1-5H3,(H,36,39)/t22-,26+,28-,29-,30-,31?/m0/s1
InChIKeyMPQNYFXUZWQCHU-OVPSMRRQSA-N
XLogP4.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.28
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide with MolForge

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Related Compounds

2-[[3-[[(5-chloro-2-hydroxyphenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
CID 58280477
2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
CID 52953357
2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-fluorophenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
CID 52953312
(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 155105315
(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 66613162
[(2R,4S)-4-[[3-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methylamino]-3-ethyl-1-nitroso-5-oxo-5-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)amino]pentan-2-yl]oxidanium
CID 163495654
(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59560745
(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-(thiophen-2-ylmethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59560750
(3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 89002071
(2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
CID 59346823
(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 11563513
(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(3-methylphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58329902

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The IUPAC name of 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (CID 67153432) is 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN[C@@H](Cc3cccc(Cl)c3)CN(C)C)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
The InChIKey is MPQNYFXUZWQCHU-OVPSMRRQSA-N. The full InChI is InChI=1S/C33H47ClN4O3S/c1-22-29-17-26(33(29,2)3)18-30(22)36-32(39)31-12-13-42(40,41)38(31)20-25-10-6-9-24(14-25)19-35-28(21-37(4)5)16-23-8-7-11-27(34)15-23/h6-11,14-15,22,26,28-31,35H,12-13,16-21H2,1-5H3,(H,36,39)/t22-,26+,28-,29-,30-,31?/m0/s1.
What are the key properties of 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?
2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide has a molecular weight of 615.28 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 67153432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).