1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea

C22H23ClN4O2 — CID 41143362

IUPAC1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H23ClN4O2/c23-18-14-8-7-13-17(18)20-26-27-21(29-20)19(15-9-3-1-4-10-15)25-22(28)24-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19H,2,5-6,11-12H2,(H2,24,25,28)/t19-/m0/s1
InChIKeyISBMNIMZUILTFL-IBGZPJMESA-N
MW410.91 g/mol
LogP5.11
Rot. Bonds5

About 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea

1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea (PubChem CID 41143362) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea
PubChem CID41143362
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H23ClN4O2/c23-18-14-8-7-13-17(18)20-26-27-21(29-20)19(15-9-3-1-4-10-15)25-22(28)24-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19H,2,5-6,11-12H2,(H2,24,25,28)/t19-/m0/s1
InChIKeyISBMNIMZUILTFL-IBGZPJMESA-N
XLogP5.11
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2-methoxyphenyl)urea
CID 41143360
N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylbenzamide
CID 28886205
1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
CID 20960259
1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
CID 28914854
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[cyclopentyl(phenyl)methyl]acetamide
CID 112837508
1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
1-cyclohexyl-3-[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 100744634
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline
CID 41173442
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 9165636
1-[cyano(phenyl)methyl]-3-cyclohexylurea
CID 54904474

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea?
The IUPAC name of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea (CID 41143362) is 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea is O=C(NC1CCCCC1)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea?
The InChIKey is ISBMNIMZUILTFL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-18-14-8-7-13-17(18)20-26-27-21(29-20)19(15-9-3-1-4-10-15)25-22(28)24-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19H,2,5-6,11-12H2,(H2,24,25,28)/t19-/m0/s1.
What are the key properties of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea?
1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea has a molecular weight of 410.91 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-cyclohexylurea is sourced from PubChem (CID 41143362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).