1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea

C25H23N3O3S — CID 86962676

IUPAC1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
SMILESO=C(NCc1ncc(-c2ccccc2)o1)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C25H23N3O3S/c29-25(27-16-24-26-15-23(31-24)21-11-5-2-6-12-21)28-22-13-7-10-20(14-22)18-32(30)17-19-8-3-1-4-9-19/h1-15H,16-18H2,(H2,27,28,29)
InChIKeyMTEQGKBZSFCBNV-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.11
Rot. Bonds8

About 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea

1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea (PubChem CID 86962676) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
PubChem CID86962676
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
SMILESO=C(NCc1ncc(-c2ccccc2)o1)Nc1cccc(CS(=O)Cc2ccccc2)c1
InChIInChI=1S/C25H23N3O3S/c29-25(27-16-24-26-15-23(31-24)21-11-5-2-6-12-21)28-22-13-7-10-20(14-22)18-32(30)17-19-8-3-1-4-9-19/h1-15H,16-18H2,(H2,27,28,29)
InChIKeyMTEQGKBZSFCBNV-UHFFFAOYSA-N
XLogP5.11
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86924588
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 87007797
1-(2-methylsulfanylphenyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 87007829
1-[(1-hydroxycyclohexyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 110936606
tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate
CID 86970309
2-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 86879923
N-[(5-phenyl-1,3-oxazol-2-yl)methyl]butanamide
CID 47176259
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554
1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86890674
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-methylsulfinylphenyl)urea
CID 71982809

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
The IUPAC name of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea (CID 86962676) is 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
The canonical SMILES for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea is O=C(NCc1ncc(-c2ccccc2)o1)Nc1cccc(CS(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
The InChIKey is MTEQGKBZSFCBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-25(27-16-24-26-15-23(31-24)21-11-5-2-6-12-21)28-22-13-7-10-20(14-22)18-32(30)17-19-8-3-1-4-9-19/h1-15H,16-18H2,(H2,27,28,29).
What are the key properties of 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea has a molecular weight of 445.54 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea is sourced from PubChem (CID 86962676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).