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

C23H22FN5O2S — CID 118034933

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCc1noc(-c2ccccc2C(=O)N(C)[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)n1
InChIInChI=1S/C23H22FN5O2S/c1-13-25-21(31-28-13)15-6-3-4-7-16(15)22(30)29(2)19-9-5-8-17(19)26-23-27-18-11-10-14(24)12-20(18)32-23/h3-4,6-7,10-12,17,19H,5,8-9H2,1-2H3,(H,26,27)/t17-,19-/m0/s1
InChIKeyZZOMOANEXSPUDO-HKUYNNGSSA-N
MW451.53 g/mol
LogP4.90
Rot. Bonds5

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

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 118034933) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-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]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID118034933
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCc1noc(-c2ccccc2C(=O)N(C)[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)n1
InChIInChI=1S/C23H22FN5O2S/c1-13-25-21(31-28-13)15-6-3-4-7-16(15)22(30)29(2)19-9-5-8-17(19)26-23-27-18-11-10-14(24)12-20(18)32-23/h3-4,6-7,10-12,17,19H,5,8-9H2,1-2H3,(H,26,27)/t17-,19-/m0/s1
InChIKeyZZOMOANEXSPUDO-HKUYNNGSSA-N
XLogP4.90
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
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]-N-methyl-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]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (CID 118034933) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-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]-N-methyl-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]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is Cc1noc(-c2ccccc2C(=O)N(C)[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]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is ZZOMOANEXSPUDO-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-13-25-21(31-28-13)15-6-3-4-7-16(15)22(30)29(2)19-9-5-8-17(19)26-23-27-18-11-10-14(24)12-20(18)32-23/h3-4,6-7,10-12,17,19H,5,8-9H2,1-2H3,(H,26,27)/t17-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 451.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 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]-N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 118034933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).