N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide

C22H24FN3O3S — CID 122438920

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1N(C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H24FN3O3S/c1-26(22-25-15-11-10-13(23)12-19(15)30-22)16-7-4-6-14(16)24-21(27)20-17(28-2)8-5-9-18(20)29-3/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,27)/t14-,16-/m0/s1
InChIKeyTWWJAOFWTFXPRC-HOCLYGCPSA-N
MW429.52 g/mol
LogP4.24
Rot. Bonds6

About N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide (PubChem CID 122438920) 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)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide
PubChem CID122438920
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1N(C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H24FN3O3S/c1-26(22-25-15-11-10-13(23)12-19(15)30-22)16-7-4-6-14(16)24-21(27)20-17(28-2)8-5-9-18(20)29-3/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,27)/t14-,16-/m0/s1
InChIKeyTWWJAOFWTFXPRC-HOCLYGCPSA-N
XLogP4.24
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 ≤ 54.24
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)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide (CID 122438920) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1N(C)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide?
The InChIKey is TWWJAOFWTFXPRC-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-26(22-25-15-11-10-13(23)12-19(15)30-22)16-7-4-6-14(16)24-21(27)20-17(28-2)8-5-9-18(20)29-3/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,27)/t14-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide has a molecular weight of 429.52 g/mol, XLogP of 4.24, 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)-methylamino]cyclopentyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 122438920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).