(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid

C39H54N6O5 — CID 160680563

IUPAC(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid
SMILESCc1cc2nc(N3CCCC[C@H]3C(=O)NCCN3[C@H](C)CCC[C@@H]3C)oc2cc1C.Cc1cc2nc(N3CCCC[C@H]3C(=O)O)oc2cc1C
InChIInChI=1S/C24H36N4O2.C15H18N2O3/c1-16-14-20-22(15-17(16)2)30-24(26-20)28-12-6-5-10-21(28)23(29)25-11-13-27-18(3)8-7-9-19(27)4;1-9-7-11-13(8-10(9)2)20-15(16-11)17-6-4-3-5-12(17)14(18)19/h14-15,18-19,21H,5-13H2,1-4H3,(H,25,29);7-8,12H,3-6H2,1-2H3,(H,18,19)/t18-,19+,21-;12-/m00/s1
InChIKeyROBWZENISGFIGQ-YVYGGJQVSA-N
MW686.90 g/mol
LogP7.07
Rot. Bonds7

About (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid

(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid (PubChem CID 160680563) has the molecular formula C39H54N6O5 and a molecular weight of 686.90 g/mol. Its IUPAC name is (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid
PubChem CID160680563
Molecular FormulaC39H54N6O5
Molecular Weight686.90 g/mol
Exact Mass686.42
IUPAC Name(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid
SMILESCc1cc2nc(N3CCCC[C@H]3C(=O)NCCN3[C@H](C)CCC[C@@H]3C)oc2cc1C.Cc1cc2nc(N3CCCC[C@H]3C(=O)O)oc2cc1C
InChIInChI=1S/C24H36N4O2.C15H18N2O3/c1-16-14-20-22(15-17(16)2)30-24(26-20)28-12-6-5-10-21(28)23(29)25-11-13-27-18(3)8-7-9-19(27)4;1-9-7-11-13(8-10(9)2)20-15(16-11)17-6-4-3-5-12(17)14(18)19/h14-15,18-19,21H,5-13H2,1-4H3,(H,25,29);7-8,12H,3-6H2,1-2H3,(H,18,19)/t18-,19+,21-;12-/m00/s1
InChIKeyROBWZENISGFIGQ-YVYGGJQVSA-N
XLogP7.07
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid with MolForge

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Related Compounds

1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 23441255
1-(1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 18340171
(2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide
CID 163909865
(2S)-N-[2-[(2S,6R)-2,6-dimethylcyclohexyl]ethyl]-1-(5-methoxy-1,3-benzoxazol-2-yl)piperidine-2-carboxamide
CID 57224706
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
methyl (2S)-1-[6-(2-methylpropyl)-1,3-benzoxazol-2-yl]piperidine-2-carboxylate;(2S)-1-[6-(2-methylpropyl)-1,3-benzoxazol-2-yl]piperidine-2-carboxylic acid
CID 160904322
tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
CID 126850572
1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 84614239
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
7,8-dimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 92869945
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 3687178

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid (CID 160680563) is (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid is Cc1cc2nc(N3CCCC[C@H]3C(=O)NCCN3[C@H](C)CCC[C@@H]3C)oc2cc1C.Cc1cc2nc(N3CCCC[C@H]3C(=O)O)oc2cc1C.
What is the InChIKey of (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid?
The InChIKey is ROBWZENISGFIGQ-YVYGGJQVSA-N. The full InChI is InChI=1S/C24H36N4O2.C15H18N2O3/c1-16-14-20-22(15-17(16)2)30-24(26-20)28-12-6-5-10-21(28)23(29)25-11-13-27-18(3)8-7-9-19(27)4;1-9-7-11-13(8-10(9)2)20-15(16-11)17-6-4-3-5-12(17)14(18)19/h14-15,18-19,21H,5-13H2,1-4H3,(H,25,29);7-8,12H,3-6H2,1-2H3,(H,18,19)/t18-,19+,21-;12-/m00/s1.
What are the key properties of (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid?
(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid has a molecular weight of 686.90 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]piperidine-2-carboxamide;(2S)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 160680563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).