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

C20H19F2N3O2S — CID 122438804

IUPAC2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide
SMILESCOc1cccc(F)c1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C20H19F2N3O2S/c1-27-16-7-2-4-12(22)18(16)19(26)23-13-5-3-6-14(13)24-20-25-15-9-8-11(21)10-17(15)28-20/h2,4,7-10,13-14H,3,5-6H2,1H3,(H,23,26)(H,24,25)/t13-,14-/m0/s1
InChIKeyRVQJTOCORIYTST-KBPBESRZSA-N
MW403.45 g/mol
LogP4.35
Rot. Bonds5

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

2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide (PubChem CID 122438804) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide
PubChem CID122438804
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide
SMILESCOc1cccc(F)c1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C20H19F2N3O2S/c1-27-16-7-2-4-12(22)18(16)19(26)23-13-5-3-6-14(13)24-20-25-15-9-8-11(21)10-17(15)28-20/h2,4,7-10,13-14H,3,5-6H2,1H3,(H,23,26)(H,24,25)/t13-,14-/m0/s1
InChIKeyRVQJTOCORIYTST-KBPBESRZSA-N
XLogP4.35
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide?
The IUPAC name of 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide (CID 122438804) is 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide.
What is the SMILES notation for 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide?
The canonical SMILES for 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide is COc1cccc(F)c1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide?
The InChIKey is RVQJTOCORIYTST-KBPBESRZSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-27-16-7-2-4-12(22)18(16)19(26)23-13-5-3-6-14(13)24-20-25-15-9-8-11(21)10-17(15)28-20/h2,4,7-10,13-14H,3,5-6H2,1H3,(H,23,26)(H,24,25)/t13-,14-/m0/s1.
What are the key properties of 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide?
2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide has a molecular weight of 403.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide is sourced from PubChem (CID 122438804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).