1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea

C24H27ClN4O3 — CID 139475866

IUPAC1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea
SMILESCOc1ccc(C2CN(Cc3cc(C)no3)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-16-13-21(32-28-16)14-29-12-11-23(22(15-29)17-3-9-20(31-2)10-4-17)27-24(30)26-19-7-5-18(25)6-8-19/h3-10,13,22-23H,11-12,14-15H2,1-2H3,(H2,26,27,30)/t22?,23-/m1/s1
InChIKeyTWSWJAADIVVNGK-OZAIVSQSSA-N
MW454.96 g/mol
LogP4.82
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea

1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea (PubChem CID 139475866) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea
PubChem CID139475866
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea
SMILESCOc1ccc(C2CN(Cc3cc(C)no3)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-16-13-21(32-28-16)14-29-12-11-23(22(15-29)17-3-9-20(31-2)10-4-17)27-24(30)26-19-7-5-18(25)6-8-19/h3-10,13,22-23H,11-12,14-15H2,1-2H3,(H2,26,27,30)/t22?,23-/m1/s1
InChIKeyTWSWJAADIVVNGK-OZAIVSQSSA-N
XLogP4.82
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea (CID 139475866) is 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea is COc1ccc(C2CN(Cc3cc(C)no3)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea?
The InChIKey is TWSWJAADIVVNGK-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-16-13-21(32-28-16)14-29-12-11-23(22(15-29)17-3-9-20(31-2)10-4-17)27-24(30)26-19-7-5-18(25)6-8-19/h3-10,13,22-23H,11-12,14-15H2,1-2H3,(H2,26,27,30)/t22?,23-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea?
1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea has a molecular weight of 454.96 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4R)-3-(4-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 139475866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).