1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea

C19H19ClN4O2 — CID 92888792

IUPAC1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@H](C)NC(=O)Nc1cccc(-c2noc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C19H19ClN4O2/c1-3-12(2)21-19(25)22-14-8-6-7-13(11-14)17-23-18(26-24-17)15-9-4-5-10-16(15)20/h4-12H,3H2,1-2H3,(H2,21,22,25)/t12-/m0/s1
InChIKeySZGDQLVOFRDKNI-LBPRGKRZSA-N
MW370.84 g/mol
LogP4.98
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea

1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 92888792) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID92888792
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@H](C)NC(=O)Nc1cccc(-c2noc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C19H19ClN4O2/c1-3-12(2)21-19(25)22-14-8-6-7-13(11-14)17-23-18(26-24-17)15-9-4-5-10-16(15)20/h4-12H,3H2,1-2H3,(H2,21,22,25)/t12-/m0/s1
InChIKeySZGDQLVOFRDKNI-LBPRGKRZSA-N
XLogP4.98
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 92888792) is 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CC[C@H](C)NC(=O)Nc1cccc(-c2noc(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is SZGDQLVOFRDKNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-3-12(2)21-19(25)22-14-8-6-7-13(11-14)17-23-18(26-24-17)15-9-4-5-10-16(15)20/h4-12H,3H2,1-2H3,(H2,21,22,25)/t12-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 370.84 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 92888792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).