tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

C25H32F3N3O4S — CID 68768288

IUPACtert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)C1NCCS1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O4S/c1-24(2,3)35-23(34)30-19(20(32)21-29-10-11-36-21)15-12-17-8-9-18(13-15)31(17)22(33)14-4-6-16(7-5-14)25(26,27)28/h4-7,15,17-19,21,29H,8-13H2,1-3H3,(H,30,34)/t15?,17?,18?,19-,21?/m0/s1
InChIKeyMCFOMNYIPZFBEB-HOBQKQKFSA-N
MW527.61 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 68768288) has the molecular formula C25H32F3N3O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID68768288
Molecular FormulaC25H32F3N3O4S
Molecular Weight527.61 g/mol
Exact Mass527.21
IUPAC Nametert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)C1NCCS1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O4S/c1-24(2,3)35-23(34)30-19(20(32)21-29-10-11-36-21)15-12-17-8-9-18(13-15)31(17)22(33)14-4-6-16(7-5-14)25(26,27)28/h4-7,15,17-19,21,29H,8-13H2,1-3H3,(H,30,34)/t15?,17?,18?,19-,21?/m0/s1
InChIKeyMCFOMNYIPZFBEB-HOBQKQKFSA-N
XLogP4.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate 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 N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 68768288) is tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)C1NCCS1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is MCFOMNYIPZFBEB-HOBQKQKFSA-N. The full InChI is InChI=1S/C25H32F3N3O4S/c1-24(2,3)35-23(34)30-19(20(32)21-29-10-11-36-21)15-12-17-8-9-18(13-15)31(17)22(33)14-4-6-16(7-5-14)25(26,27)28/h4-7,15,17-19,21,29H,8-13H2,1-3H3,(H,30,34)/t15?,17?,18?,19-,21?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate has a molecular weight of 527.61 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-2-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 68768288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).