5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one

C21H28ClN3O3 — CID 95808212

IUPAC5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCC[C@H](n3c(=O)oc4ccc(Cl)cc43)C2)C1
InChIInChI=1S/C21H28ClN3O3/c1-14-8-15(2)11-24(10-14)20(26)13-23-7-3-4-17(12-23)25-18-9-16(22)5-6-19(18)28-21(25)27/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3/t14-,15-,17-/m0/s1
InChIKeyWDTZTVGVLFXGIB-ZOBUZTSGSA-N
MW405.93 g/mol
LogP3.39
Rot. Bonds3

About 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one

5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one (PubChem CID 95808212) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one
PubChem CID95808212
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESC[C@H]1C[C@H](C)CN(C(=O)CN2CCC[C@H](n3c(=O)oc4ccc(Cl)cc43)C2)C1
InChIInChI=1S/C21H28ClN3O3/c1-14-8-15(2)11-24(10-14)20(26)13-23-7-3-4-17(12-23)25-18-9-16(22)5-6-19(18)28-21(25)27/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3/t14-,15-,17-/m0/s1
InChIKeyWDTZTVGVLFXGIB-ZOBUZTSGSA-N
XLogP3.39
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one (CID 95808212) is 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one is C[C@H]1C[C@H](C)CN(C(=O)CN2CCC[C@H](n3c(=O)oc4ccc(Cl)cc43)C2)C1.
What is the InChIKey of 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is WDTZTVGVLFXGIB-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-14-8-15(2)11-24(10-14)20(26)13-23-7-3-4-17(12-23)25-18-9-16(22)5-6-19(18)28-21(25)27/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3/t14-,15-,17-/m0/s1.
What are the key properties of 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 405.93 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95808212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).