tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C30H48N4O4S2 — CID 91313287

IUPACtert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NC(CSCC1CCCCC1)ONC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H48N4O4S2/c1-30(2,3)37-29(36)34-22-40-20-26(34)28(35)31-27(21-39-19-24-12-8-5-9-13-24)38-32-25-14-16-33(17-15-25)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27,32H,5,8-9,12-22H2,1-3H3,(H,31,35)/t26-,27?/m0/s1
InChIKeyPFPAOZDQLRUHFY-QBHOUYDASA-N
MW592.87 g/mol
LogP5.24
Rot. Bonds11

About tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 91313287) has the molecular formula C30H48N4O4S2 and a molecular weight of 592.87 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID91313287
Molecular FormulaC30H48N4O4S2
Molecular Weight592.87 g/mol
Exact Mass592.31
IUPAC Nametert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NC(CSCC1CCCCC1)ONC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H48N4O4S2/c1-30(2,3)37-29(36)34-22-40-20-26(34)28(35)31-27(21-39-19-24-12-8-5-9-13-24)38-32-25-14-16-33(17-15-25)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27,32H,5,8-9,12-22H2,1-3H3,(H,31,35)/t26-,27?/m0/s1
InChIKeyPFPAOZDQLRUHFY-QBHOUYDASA-N
XLogP5.24
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 91313287) is tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NC(CSCC1CCCCC1)ONC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is PFPAOZDQLRUHFY-QBHOUYDASA-N. The full InChI is InChI=1S/C30H48N4O4S2/c1-30(2,3)37-29(36)34-22-40-20-26(34)28(35)31-27(21-39-19-24-12-8-5-9-13-24)38-32-25-14-16-33(17-15-25)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27,32H,5,8-9,12-22H2,1-3H3,(H,31,35)/t26-,27?/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 592.87 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 91313287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).