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

C26H31F3N4O4S — CID 59575595

IUPACtert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-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)N1CSC[C@@H]1C#N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N4O4S/c1-25(2,3)37-24(36)31-21(23(35)32-14-38-13-20(32)12-30)16-10-18-8-9-19(11-16)33(18)22(34)15-4-6-17(7-5-15)26(27,28)29/h4-7,16,18-21H,8-11,13-14H2,1-3H3,(H,31,36)/t16?,18?,19?,20-,21-/m0/s1
InChIKeyQCLMIRAVDMTYCC-WHOXCNIKSA-N
MW552.62 g/mol
LogP4.41
Rot. Bonds4

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

tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 59575595) has the molecular formula C26H31F3N4O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID59575595
Molecular FormulaC26H31F3N4O4S
Molecular Weight552.62 g/mol
Exact Mass552.20
IUPAC Nametert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-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)N1CSC[C@@H]1C#N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31F3N4O4S/c1-25(2,3)37-24(36)31-21(23(35)32-14-38-13-20(32)12-30)16-10-18-8-9-19(11-16)33(18)22(34)15-4-6-17(7-5-15)26(27,28)29/h4-7,16,18-21H,8-11,13-14H2,1-3H3,(H,31,36)/t16?,18?,19?,20-,21-/m0/s1
InChIKeyQCLMIRAVDMTYCC-WHOXCNIKSA-N
XLogP4.41
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-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-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 59575595) is tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-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-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-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)N1CSC[C@@H]1C#N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is QCLMIRAVDMTYCC-WHOXCNIKSA-N. The full InChI is InChI=1S/C26H31F3N4O4S/c1-25(2,3)37-24(36)31-21(23(35)32-14-38-13-20(32)12-30)16-10-18-8-9-19(11-16)33(18)22(34)15-4-6-17(7-5-15)26(27,28)29/h4-7,16,18-21H,8-11,13-14H2,1-3H3,(H,31,36)/t16?,18?,19?,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate has a molecular weight of 552.62 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 59575595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).