(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one

C27H30N4O3 — CID 129457134

IUPAC(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H30N4O3/c1-27(19-31(26(33)34-27)18-21-6-3-2-4-7-21)24-10-13-30(14-11-24)25(32)23-9-5-8-22(16-23)17-29-15-12-28-20-29/h2-9,12,15-16,20,24H,10-11,13-14,17-19H2,1H3/t27-/m1/s1
InChIKeyOGIAZUKEJUGGFF-HHHXNRCGSA-N
MW458.56 g/mol
LogP4.19
Rot. Bonds6

About (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one

(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 129457134) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
PubChem CID129457134
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H30N4O3/c1-27(19-31(26(33)34-27)18-21-6-3-2-4-7-21)24-10-13-30(14-11-24)25(32)23-9-5-8-22(16-23)17-29-15-12-28-20-29/h2-9,12,15-16,20,24H,10-11,13-14,17-19H2,1H3/t27-/m1/s1
InChIKeyOGIAZUKEJUGGFF-HHHXNRCGSA-N
XLogP4.19
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one (CID 129457134) is (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one is C[C@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(Cc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is OGIAZUKEJUGGFF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-27(19-31(26(33)34-27)18-21-6-3-2-4-7-21)24-10-13-30(14-11-24)25(32)23-9-5-8-22(16-23)17-29-15-12-28-20-29/h2-9,12,15-16,20,24H,10-11,13-14,17-19H2,1H3/t27-/m1/s1.
What are the key properties of (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 458.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 129457134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).