1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea

C23H25N3O2 — CID 94800213

IUPAC1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CN(C(=O)Nc2nc(C)c(C)o2)[C@@H]2CCc3ccccc32)cc1
InChIInChI=1S/C23H25N3O2/c1-15-8-10-18(11-9-15)14-26(21-13-12-19-6-4-5-7-20(19)21)23(27)25-22-24-16(2)17(3)28-22/h4-11,21H,12-14H2,1-3H3,(H,24,25,27)/t21-/m1/s1
InChIKeySQNQTLVMSAVJME-OAQYLSRUSA-N
MW375.47 g/mol
LogP5.32
Rot. Bonds4

About 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea

1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea (PubChem CID 94800213) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea
PubChem CID94800213
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CN(C(=O)Nc2nc(C)c(C)o2)[C@@H]2CCc3ccccc32)cc1
InChIInChI=1S/C23H25N3O2/c1-15-8-10-18(11-9-15)14-26(21-13-12-19-6-4-5-7-20(19)21)23(27)25-22-24-16(2)17(3)28-22/h4-11,21H,12-14H2,1-3H3,(H,24,25,27)/t21-/m1/s1
InChIKeySQNQTLVMSAVJME-OAQYLSRUSA-N
XLogP5.32
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea (CID 94800213) is 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea is Cc1ccc(CN(C(=O)Nc2nc(C)c(C)o2)[C@@H]2CCc3ccccc32)cc1.
What is the InChIKey of 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea?
The InChIKey is SQNQTLVMSAVJME-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-8-10-18(11-9-15)14-26(21-13-12-19-6-4-5-7-20(19)21)23(27)25-22-24-16(2)17(3)28-22/h4-11,21H,12-14H2,1-3H3,(H,24,25,27)/t21-/m1/s1.
What are the key properties of 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea?
1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea has a molecular weight of 375.47 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 94800213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).