N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide

C29H36FN5O2S — CID 52941095

IUPACN-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide
SMILESCc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(NC(=O)C1CCS(=O)CC1)c1cccc(F)c1
InChIInChI=1S/C29H36FN5O2S/c1-19-32-27-7-11-31-18-28(27)35(19)25-16-23-5-6-24(17-25)34(23)12-8-26(21-3-2-4-22(30)15-21)33-29(36)20-9-13-38(37)14-10-20/h2-4,7,11,15,18,20,23-26H,5-6,8-10,12-14,16-17H2,1H3,(H,33,36)/t20?,23-,24+,25?,26?,38?
InChIKeyYUCLAIHRTASALG-IQTIKIBBSA-N
MW537.71 g/mol
LogP4.45
Rot. Bonds7

About N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide

N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide (PubChem CID 52941095) has the molecular formula C29H36FN5O2S and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide
PubChem CID52941095
Molecular FormulaC29H36FN5O2S
Molecular Weight537.71 g/mol
Exact Mass537.26
IUPAC NameN-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide
SMILESCc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(NC(=O)C1CCS(=O)CC1)c1cccc(F)c1
InChIInChI=1S/C29H36FN5O2S/c1-19-32-27-7-11-31-18-28(27)35(19)25-16-23-5-6-24(17-25)34(23)12-8-26(21-3-2-4-22(30)15-21)33-29(36)20-9-13-38(37)14-10-20/h2-4,7,11,15,18,20,23-26H,5-6,8-10,12-14,16-17H2,1H3,(H,33,36)/t20?,23-,24+,25?,26?,38?
InChIKeyYUCLAIHRTASALG-IQTIKIBBSA-N
XLogP4.45
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide 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 N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide?
The IUPAC name of N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide (CID 52941095) is N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide?
The canonical SMILES for N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide is Cc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(NC(=O)C1CCS(=O)CC1)c1cccc(F)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide?
The InChIKey is YUCLAIHRTASALG-IQTIKIBBSA-N. The full InChI is InChI=1S/C29H36FN5O2S/c1-19-32-27-7-11-31-18-28(27)35(19)25-16-23-5-6-24(17-25)34(23)12-8-26(21-3-2-4-22(30)15-21)33-29(36)20-9-13-38(37)14-10-20/h2-4,7,11,15,18,20,23-26H,5-6,8-10,12-14,16-17H2,1H3,(H,33,36)/t20?,23-,24+,25?,26?,38?.
What are the key properties of N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide?
N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide is sourced from PubChem (CID 52941095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).