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

C21H22FN3O4 — CID 122438772

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2o1
InChIInChI=1S/C21H22FN3O4/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-10-9-12(22)11-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)/t13-,14-/m0/s1
InChIKeyBEXWKWSBBQGHJY-KBPBESRZSA-N
MW399.42 g/mol
LogP3.75
Rot. Bonds6

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

N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide (PubChem CID 122438772) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
PubChem CID122438772
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2o1
InChIInChI=1S/C21H22FN3O4/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-10-9-12(22)11-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)/t13-,14-/m0/s1
InChIKeyBEXWKWSBBQGHJY-KBPBESRZSA-N
XLogP3.75
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
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-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide (CID 122438772) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2o1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
The InChIKey is BEXWKWSBBQGHJY-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-10-9-12(22)11-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)/t13-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide has a molecular weight of 399.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 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-benzoxazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 122438772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).