1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

C25H25ClN4O3 — CID 125000240

IUPAC1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)c2ccccc21
InChIInChI=1S/C25H25ClN4O3/c1-28-21-10-4-5-11-22(21)30(25(28)32)16-23(31)29-12-6-8-18(15-29)24-27-14-19(33-24)13-17-7-2-3-9-20(17)26/h2-5,7,9-11,14,18H,6,8,12-13,15-16H2,1H3/t18-/m1/s1
InChIKeyRUKCCCJJZRHWKY-GOSISDBHSA-N
MW464.95 g/mol
LogP3.98
Rot. Bonds5

About 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (PubChem CID 125000240) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
PubChem CID125000240
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)c2ccccc21
InChIInChI=1S/C25H25ClN4O3/c1-28-21-10-4-5-11-22(21)30(25(28)32)16-23(31)29-12-6-8-18(15-29)24-27-14-19(33-24)13-17-7-2-3-9-20(17)26/h2-5,7,9-11,14,18H,6,8,12-13,15-16H2,1H3/t18-/m1/s1
InChIKeyRUKCCCJJZRHWKY-GOSISDBHSA-N
XLogP3.98
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110119676
1-[2-[2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110120867
1-[2-[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 124976269
1-[2-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110119672
1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 125020901
1-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 125020902
1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124971953
1-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124971954
1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone
CID 125009831
1-[3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110119758
2-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 129454761
1-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 125013521

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (CID 125000240) is 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)c2ccccc21.
What is the InChIKey of 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The InChIKey is RUKCCCJJZRHWKY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-28-21-10-4-5-11-22(21)30(25(28)32)16-23(31)29-12-6-8-18(15-29)24-27-14-19(33-24)13-17-7-2-3-9-20(17)26/h2-5,7,9-11,14,18H,6,8,12-13,15-16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one has a molecular weight of 464.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 125000240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).