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

C21H22FN3O2S — CID 118034932

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccccc1C(=O)N(C)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H22FN3O2S/c1-25(20(26)14-6-3-4-9-18(14)27-2)17-8-5-7-15(17)23-21-24-16-11-10-13(22)12-19(16)28-21/h3-4,6,9-12,15,17H,5,7-8H2,1-2H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyZTVCSUJOVSIPDJ-RDJZCZTQSA-N
MW399.49 g/mol
LogP4.55
Rot. Bonds5

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

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide (PubChem CID 118034932) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide
PubChem CID118034932
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccccc1C(=O)N(C)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H22FN3O2S/c1-25(20(26)14-6-3-4-9-18(14)27-2)17-8-5-7-15(17)23-21-24-16-11-10-13(22)12-19(16)28-21/h3-4,6,9-12,15,17H,5,7-8H2,1-2H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyZTVCSUJOVSIPDJ-RDJZCZTQSA-N
XLogP4.55
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methoxy-N-methylbenzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide (CID 118034932) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide is COc1ccccc1C(=O)N(C)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide?
The InChIKey is ZTVCSUJOVSIPDJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-25(20(26)14-6-3-4-9-18(14)27-2)17-8-5-7-15(17)23-21-24-16-11-10-13(22)12-19(16)28-21/h3-4,6,9-12,15,17H,5,7-8H2,1-2H3,(H,23,24)/t15-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide has a molecular weight of 399.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxy-N-methylbenzamide is sourced from PubChem (CID 118034932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).