2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide

C23H33N5O3 — CID 54360510

IUPAC2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C)N(CCC2(C(N)=O)CCCCN2c2nc3ccccc3o2)[C@@H](C)C1
InChIInChI=1S/C23H33N5O3/c1-16-14-26(18(3)29)15-17(2)27(16)13-11-23(21(24)30)10-6-7-12-28(23)22-25-19-8-4-5-9-20(19)31-22/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H2,24,30)/t16-,17+,23?
InChIKeyUMDTVILEKBZNEQ-NWMVZANLSA-N
MW427.55 g/mol
LogP2.37
Rot. Bonds5

About 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide

2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide (PubChem CID 54360510) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
PubChem CID54360510
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C)N(CCC2(C(N)=O)CCCCN2c2nc3ccccc3o2)[C@@H](C)C1
InChIInChI=1S/C23H33N5O3/c1-16-14-26(18(3)29)15-17(2)27(16)13-11-23(21(24)30)10-6-7-12-28(23)22-25-19-8-4-5-9-20(19)31-22/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H2,24,30)/t16-,17+,23?
InChIKeyUMDTVILEKBZNEQ-NWMVZANLSA-N
XLogP2.37
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The IUPAC name of 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide (CID 54360510) is 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide.
What is the SMILES notation for 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The canonical SMILES for 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide is CC(=O)N1C[C@@H](C)N(CCC2(C(N)=O)CCCCN2c2nc3ccccc3o2)[C@@H](C)C1.
What is the InChIKey of 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
The InChIKey is UMDTVILEKBZNEQ-NWMVZANLSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-16-14-26(18(3)29)15-17(2)27(16)13-11-23(21(24)30)10-6-7-12-28(23)22-25-19-8-4-5-9-20(19)31-22/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H2,24,30)/t16-,17+,23?.
What are the key properties of 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide?
2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]ethyl]-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 54360510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).