3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

C18H22FN5O2 — CID 122567584

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
SMILESCCN(CCc1nc2ccc(F)cc2[nH]1)C(=O)NCc1c(C)noc1C
InChIInChI=1S/C18H22FN5O2/c1-4-24(18(25)20-10-14-11(2)23-26-12(14)3)8-7-17-21-15-6-5-13(19)9-16(15)22-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,25)(H,21,22)
InChIKeyPEJFHQSPGKEVTI-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.08
Rot. Bonds6

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea (PubChem CID 122567584) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
PubChem CID122567584
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
SMILESCCN(CCc1nc2ccc(F)cc2[nH]1)C(=O)NCc1c(C)noc1C
InChIInChI=1S/C18H22FN5O2/c1-4-24(18(25)20-10-14-11(2)23-26-12(14)3)8-7-17-21-15-6-5-13(19)9-16(15)22-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,25)(H,21,22)
InChIKeyPEJFHQSPGKEVTI-UHFFFAOYSA-N
XLogP3.08
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea (CID 122567584) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea is CCN(CCc1nc2ccc(F)cc2[nH]1)C(=O)NCc1c(C)noc1C.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
The InChIKey is PEJFHQSPGKEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-4-24(18(25)20-10-14-11(2)23-26-12(14)3)8-7-17-21-15-6-5-13(19)9-16(15)22-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,25)(H,21,22).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea has a molecular weight of 359.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea is sourced from PubChem (CID 122567584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).