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

C20H18ClN5O3 — CID 135238844

IUPAC1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)c2noc(CCO)n2)cc1
InChIInChI=1S/C20H18ClN5O3/c21-15-5-1-13(2-6-15)11-17(19-25-18(9-10-27)29-26-19)24-20(28)23-16-7-3-14(12-22)4-8-16/h1-8,17,27H,9-11H2,(H2,23,24,28)/t17-/m0/s1
InChIKeyOFZNYLDARURZSG-KRWDZBQOSA-N
MW411.85 g/mol
LogP3.23
Rot. Bonds7

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

1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea (PubChem CID 135238844) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
PubChem CID135238844
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)c2noc(CCO)n2)cc1
InChIInChI=1S/C20H18ClN5O3/c21-15-5-1-13(2-6-15)11-17(19-25-18(9-10-27)29-26-19)24-20(28)23-16-7-3-14(12-22)4-8-16/h1-8,17,27H,9-11H2,(H2,23,24,28)/t17-/m0/s1
InChIKeyOFZNYLDARURZSG-KRWDZBQOSA-N
XLogP3.23
TPSA124.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea (CID 135238844) is 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)c2noc(CCO)n2)cc1.
What is the InChIKey of 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea?
The InChIKey is OFZNYLDARURZSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c21-15-5-1-13(2-6-15)11-17(19-25-18(9-10-27)29-26-19)24-20(28)23-16-7-3-14(12-22)4-8-16/h1-8,17,27H,9-11H2,(H2,23,24,28)/t17-/m0/s1.
What are the key properties of 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea?
1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea has a molecular weight of 411.85 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 135238844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).