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

C25H32F3N3O4S — CID 59575582

IUPACtert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-3-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)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O4S/c1-24(2,3)35-23(34)29-20(22(33)30-10-11-36-14-30)16-12-18-8-9-19(13-16)31(18)21(32)15-4-6-17(7-5-15)25(26,27)28/h4-7,16,18-20H,8-14H2,1-3H3,(H,29,34)/t16?,18?,19?,20-/m0/s1
InChIKeyKUUFWWSJKCLATP-GXVYMARFSA-N
MW527.61 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-3-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-3-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 59575582) 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-3-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-3-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID59575582
Molecular FormulaC25H32F3N3O4S
Molecular Weight527.61 g/mol
Exact Mass527.21
IUPAC Nametert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-3-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)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O4S/c1-24(2,3)35-23(34)29-20(22(33)30-10-11-36-14-30)16-12-18-8-9-19(13-16)31(18)21(32)15-4-6-17(7-5-15)25(26,27)28/h4-7,16,18-20H,8-14H2,1-3H3,(H,29,34)/t16?,18?,19?,20-/m0/s1
InChIKeyKUUFWWSJKCLATP-GXVYMARFSA-N
XLogP4.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-3-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-3-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-3-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 59575582) is tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-3-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-3-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-3-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)N1CCSC1)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-3-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is KUUFWWSJKCLATP-GXVYMARFSA-N. The full InChI is InChI=1S/C25H32F3N3O4S/c1-24(2,3)35-23(34)29-20(22(33)30-10-11-36-14-30)16-12-18-8-9-19(13-16)31(18)21(32)15-4-6-17(7-5-15)25(26,27)28/h4-7,16,18-20H,8-14H2,1-3H3,(H,29,34)/t16?,18?,19?,20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-3-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-3-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 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-oxo-2-(1,3-thiazolidin-3-yl)-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 59575582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).