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

C22H21FN6OS — CID 122438915

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C22H21FN6OS/c1-13-5-8-19(29-24-9-10-25-29)15(11-13)21(30)26-16-3-2-4-17(16)27-22-28-18-7-6-14(23)12-20(18)31-22/h5-12,16-17H,2-4H2,1H3,(H,26,30)(H,27,28)/t16-,17-/m0/s1
InChIKeyVJDXJRFAVKFQKJ-IRXDYDNUSA-N
MW436.52 g/mol
LogP4.09
Rot. Bonds5

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

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 122438915) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide
PubChem CID122438915
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C22H21FN6OS/c1-13-5-8-19(29-24-9-10-25-29)15(11-13)21(30)26-16-3-2-4-17(16)27-22-28-18-7-6-14(23)12-20(18)31-22/h5-12,16-17H,2-4H2,1H3,(H,26,30)(H,27,28)/t16-,17-/m0/s1
InChIKeyVJDXJRFAVKFQKJ-IRXDYDNUSA-N
XLogP4.09
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.09
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]-5-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide (CID 122438915) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide is Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)c1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is VJDXJRFAVKFQKJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-13-5-8-19(29-24-9-10-25-29)15(11-13)21(30)26-16-3-2-4-17(16)27-22-28-18-7-6-14(23)12-20(18)31-22/h5-12,16-17H,2-4H2,1H3,(H,26,30)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 436.52 g/mol, XLogP of 4.09, 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]-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 122438915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).