tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

C32H39FN6O3S — CID 164571725

IUPACtert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C32H39FN6O3S/c1-32(2,3)42-31(41)38-18-7-9-25(38)21-10-12-23(24(33)19-21)28-35-30-39(36-28)26-13-11-22(20-27(26)43-30)29(40)34-14-8-17-37-15-5-4-6-16-37/h10-13,19-20,25H,4-9,14-18H2,1-3H3,(H,34,40)/t25-/m0/s1
InChIKeyPRSUBBSAGQTSKB-VWLOTQADSA-N
MW606.77 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 164571725) has the molecular formula C32H39FN6O3S and a molecular weight of 606.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID164571725
Molecular FormulaC32H39FN6O3S
Molecular Weight606.77 g/mol
Exact Mass606.28
IUPAC Nametert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)c(F)c1
InChIInChI=1S/C32H39FN6O3S/c1-32(2,3)42-31(41)38-18-7-9-25(38)21-10-12-23(24(33)19-21)28-35-30-39(36-28)26-13-11-22(20-27(26)43-30)29(40)34-14-8-17-37-15-5-4-6-16-37/h10-13,19-20,25H,4-9,14-18H2,1-3H3,(H,34,40)/t25-/m0/s1
InChIKeyPRSUBBSAGQTSKB-VWLOTQADSA-N
XLogP6.43
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 164571725) is tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)c(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is PRSUBBSAGQTSKB-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39FN6O3S/c1-32(2,3)42-31(41)38-18-7-9-25(38)21-10-12-23(24(33)19-21)28-35-30-39(36-28)26-13-11-22(20-27(26)43-30)29(40)34-14-8-17-37-15-5-4-6-16-37/h10-13,19-20,25H,4-9,14-18H2,1-3H3,(H,34,40)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164571725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).