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

C22H24FN3O3S — CID 122438852

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide
SMILESCOc1cccc(OC)c1C(=O)N(C)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C22H24FN3O3S/c1-26(21(27)20-17(28-2)8-5-9-18(20)29-3)16-7-4-6-14(16)24-22-25-15-11-10-13(23)12-19(15)30-22/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyQIQQOZYTKFYTFE-HOCLYGCPSA-N
MW429.52 g/mol
LogP4.56
Rot. Bonds6

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

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide (PubChem CID 122438852) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide
PubChem CID122438852
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide
SMILESCOc1cccc(OC)c1C(=O)N(C)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C22H24FN3O3S/c1-26(21(27)20-17(28-2)8-5-9-18(20)29-3)16-7-4-6-14(16)24-22-25-15-11-10-13(23)12-19(15)30-22/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,25)/t14-,16-/m0/s1
InChIKeyQIQQOZYTKFYTFE-HOCLYGCPSA-N
XLogP4.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
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]-2,6-dimethoxy-N-methylbenzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide (CID 122438852) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide is COc1cccc(OC)c1C(=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]-2,6-dimethoxy-N-methylbenzamide?
The InChIKey is QIQQOZYTKFYTFE-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-26(21(27)20-17(28-2)8-5-9-18(20)29-3)16-7-4-6-14(16)24-22-25-15-11-10-13(23)12-19(15)30-22/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,25)/t14-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide has a molecular weight of 429.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 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]-2,6-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 122438852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).