tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate

C31H50N4O3S2 — CID 18173409

About tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate

tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 18173409) has the molecular formula C31H50N4O3S2 and a molecular weight of 590.90 g/mol. Its IUPAC name is tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 18173409
• Molecular Formula: C31H50N4O3S2
• Molecular Weight: 590.90 g/mol
• Exact Mass: 590.33
• IUPAC Name: tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCSC1CNC(CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H50N4O3S2/c1-31(2,3)38-30(37)35-18-19-40-28(35)20-32-27(23-39-22-25-12-8-5-9-13-25)29(36)33-26-14-16-34(17-15-26)21-24-10-6-4-7-11-24/h4,6-7,10-11,25-28,32H,5,8-9,12-23H2,1-3H3,(H,33,36)
• InChIKey: LBOBNIBEYWXGFV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.90
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate (CID 18173409) is tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CCSC1CNC(CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is LBOBNIBEYWXGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O3S2/c1-31(2,3)38-30(37)35-18-19-40-28(35)20-32-27(23-39-22-25-12-8-5-9-13-25)29(36)33-26-14-16-34(17-15-26)21-24-10-6-4-7-11-24/h4,6-7,10-11,25-28,32H,5,8-9,12-23H2,1-3H3,(H,33,36).

What are the key properties of tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate?

tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 590.90 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 18173409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).