N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide

C23H20FN5OS — CID 122438706

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-c1ncccn1
InChIInChI=1S/C23H20FN5OS/c24-14-9-10-19-20(13-14)31-23(29-19)28-18-8-3-7-17(18)27-22(30)16-6-2-1-5-15(16)21-25-11-4-12-26-21/h1-2,4-6,9-13,17-18H,3,7-8H2,(H,27,30)(H,28,29)/t17-,18-/m0/s1
InChIKeyMAEQVQKZNPVUAE-ROUUACIJSA-N
MW433.51 g/mol
LogP4.66
Rot. Bonds5

About N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide (PubChem CID 122438706) has the molecular formula C23H20FN5OS and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide
PubChem CID122438706
Molecular FormulaC23H20FN5OS
Molecular Weight433.51 g/mol
Exact Mass433.14
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-c1ncccn1
InChIInChI=1S/C23H20FN5OS/c24-14-9-10-19-20(13-14)31-23(29-19)28-18-8-3-7-17(18)27-22(30)16-6-2-1-5-15(16)21-25-11-4-12-26-21/h1-2,4-6,9-13,17-18H,3,7-8H2,(H,27,30)(H,28,29)/t17-,18-/m0/s1
InChIKeyMAEQVQKZNPVUAE-ROUUACIJSA-N
XLogP4.66
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide (CID 122438706) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide is O=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-c1ncccn1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
The InChIKey is MAEQVQKZNPVUAE-ROUUACIJSA-N. The full InChI is InChI=1S/C23H20FN5OS/c24-14-9-10-19-20(13-14)31-23(29-19)28-18-8-3-7-17(18)27-22(30)16-6-2-1-5-15(16)21-25-11-4-12-26-21/h1-2,4-6,9-13,17-18H,3,7-8H2,(H,27,30)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide has a molecular weight of 433.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 122438706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).