(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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Related Compounds

2-[3-[4-[(5R)-3-benzyl-5-methyl-2-oxo-1,3-oxazolidin-5-yl]piperidine-1-carbonyl]phenoxy]acetic acid
CID 125009330
(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 129454495
2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 166303751
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
(2,2-dimethylmorpholin-4-yl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 86991463
(1S,5S)-N-[3-(imidazol-1-ylmethyl)phenyl]-1-methyl-2-azabicyclo[3.2.0]heptane-2-carboxamide
CID 155959241
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004
6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 125005305
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(imidazol-1-ylmethyl)benzoyl]-3-methylpiperidine-3-carboxamide
CID 110085809
[3-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150633
[3-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 125015528
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 128984884

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).