1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea

C24H28FN9O2 — CID 59862578

IUPAC1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCc1nnc(-c2cc(NC(=O)NCCCCN(C)Cc3ccc(F)cc3)cc(-c3nnnn3C)c2)o1
InChIInChI=1S/C24H28FN9O2/c1-16-28-30-23(36-16)19-12-18(22-29-31-32-34(22)3)13-21(14-19)27-24(35)26-10-4-5-11-33(2)15-17-6-8-20(25)9-7-17/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,26,27,35)
InChIKeyGAROLJAAVOZDBU-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.41
Rot. Bonds10

About 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea

1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 59862578) has the molecular formula C24H28FN9O2 and a molecular weight of 493.55 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID59862578
Molecular FormulaC24H28FN9O2
Molecular Weight493.55 g/mol
Exact Mass493.23
IUPAC Name1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCc1nnc(-c2cc(NC(=O)NCCCCN(C)Cc3ccc(F)cc3)cc(-c3nnnn3C)c2)o1
InChIInChI=1S/C24H28FN9O2/c1-16-28-30-23(36-16)19-12-18(22-29-31-32-34(22)3)13-21(14-19)27-24(35)26-10-4-5-11-33(2)15-17-6-8-20(25)9-7-17/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,26,27,35)
InChIKeyGAROLJAAVOZDBU-UHFFFAOYSA-N
XLogP3.41
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea (CID 59862578) is 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea is Cc1nnc(-c2cc(NC(=O)NCCCCN(C)Cc3ccc(F)cc3)cc(-c3nnnn3C)c2)o1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is GAROLJAAVOZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O2/c1-16-28-30-23(36-16)19-12-18(22-29-31-32-34(22)3)13-21(14-19)27-24(35)26-10-4-5-11-33(2)15-17-6-8-20(25)9-7-17/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,26,27,35).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 493.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 59862578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).