N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

C22H20FN5O2S — CID 122438757

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)n1
InChIInChI=1S/C22H20FN5O2S/c1-12-24-21(30-28-12)15-6-3-2-5-14(15)20(29)25-16-7-4-8-17(16)26-22-27-18-10-9-13(23)11-19(18)31-22/h2-3,5-6,9-11,16-17H,4,7-8H2,1H3,(H,25,29)(H,26,27)/t16-,17-/m0/s1
InChIKeyHAQWTGIMJAZGBJ-IRXDYDNUSA-N
MW437.50 g/mol
LogP4.56
Rot. Bonds5

About N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 122438757) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID122438757
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)n1
InChIInChI=1S/C22H20FN5O2S/c1-12-24-21(30-28-12)15-6-3-2-5-14(15)20(29)25-16-7-4-8-17(16)26-22-27-18-10-9-13(23)11-19(18)31-22/h2-3,5-6,9-11,16-17H,4,7-8H2,1H3,(H,25,29)(H,26,27)/t16-,17-/m0/s1
InChIKeyHAQWTGIMJAZGBJ-IRXDYDNUSA-N
XLogP4.56
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (CID 122438757) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)n1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is HAQWTGIMJAZGBJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-12-24-21(30-28-12)15-6-3-2-5-14(15)20(29)25-16-7-4-8-17(16)26-22-27-18-10-9-13(23)11-19(18)31-22/h2-3,5-6,9-11,16-17H,4,7-8H2,1H3,(H,25,29)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 437.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 122438757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).