1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea

C21H22Cl2N4O3 — CID 135239063

IUPAC1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCC(C)(CO)c1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)no1
InChIInChI=1S/C21H22Cl2N4O3/c1-21(2,12-28)19-26-18(27-30-19)17(11-13-3-5-14(22)6-4-13)25-20(29)24-16-9-7-15(23)8-10-16/h3-10,17,28H,11-12H2,1-2H3,(H2,24,25,29)/t17-/m0/s1
InChIKeyRXOZZSLYOJYFRC-KRWDZBQOSA-N
MW449.34 g/mol
LogP4.75
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea

1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 135239063) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID135239063
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCC(C)(CO)c1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)no1
InChIInChI=1S/C21H22Cl2N4O3/c1-21(2,12-28)19-26-18(27-30-19)17(11-13-3-5-14(22)6-4-13)25-20(29)24-16-9-7-15(23)8-10-16/h3-10,17,28H,11-12H2,1-2H3,(H2,24,25,29)/t17-/m0/s1
InChIKeyRXOZZSLYOJYFRC-KRWDZBQOSA-N
XLogP4.75
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate
CID 135255112
1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
CID 135238844
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea
CID 135255206
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
CID 135238973
1-(4-chlorophenyl)-3-[(1S)-2-(4-cyanophenyl)-1-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]urea
CID 135238959
2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 135238910
1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 137282988
1-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-iodoethyl]urea
CID 70346476
1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea
CID 135255180
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 135239063) is 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is CC(C)(CO)c1nc([C@H](Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)no1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is RXOZZSLYOJYFRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c1-21(2,12-28)19-26-18(27-30-19)17(11-13-3-5-14(22)6-4-13)25-20(29)24-16-9-7-15(23)8-10-16/h3-10,17,28H,11-12H2,1-2H3,(H2,24,25,29)/t17-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 449.34 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 135239063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).