N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide

C16H16FN3OS — CID 20815116

IUPACN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CC[C@H]1C2)c1ncc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H16FN3OS/c17-12-3-1-10(2-4-12)14-7-18-16(22-14)15(21)19-13-9-20-6-5-11(13)8-20/h1-4,7,11,13H,5-6,8-9H2,(H,19,21)/t11-,13?/m0/s1
InChIKeyTVTGEZIBZDJHLU-AMGKYWFPSA-N
MW317.39 g/mol
LogP2.38
Rot. Bonds3

About N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide (PubChem CID 20815116) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide
PubChem CID20815116
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CN2CC[C@H]1C2)c1ncc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H16FN3OS/c17-12-3-1-10(2-4-12)14-7-18-16(22-14)15(21)19-13-9-20-6-5-11(13)8-20/h1-4,7,11,13H,5-6,8-9H2,(H,19,21)/t11-,13?/m0/s1
InChIKeyTVTGEZIBZDJHLU-AMGKYWFPSA-N
XLogP2.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide (CID 20815116) is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide is O=C(NC1CN2CC[C@H]1C2)c1ncc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is TVTGEZIBZDJHLU-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H16FN3OS/c17-12-3-1-10(2-4-12)14-7-18-16(22-14)15(21)19-13-9-20-6-5-11(13)8-20/h1-4,7,11,13H,5-6,8-9H2,(H,19,21)/t11-,13?/m0/s1.
What are the key properties of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide?
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(4-fluorophenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 20815116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).