4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile

C26H28N4O — CID 175070452

IUPAC4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CNC1)C1(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H28N4O/c1-17-4-7-22(25-18(2)29-31-19(25)3)12-24(17)30(16-21-14-28-15-21)26(10-11-26)23-8-5-20(13-27)6-9-23/h4-9,12,21,28H,10-11,14-16H2,1-3H3
InChIKeyVFPZTYWDQJROND-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.85
Rot. Bonds6

About 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile

4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile (PubChem CID 175070452) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile
PubChem CID175070452
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CNC1)C1(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H28N4O/c1-17-4-7-22(25-18(2)29-31-19(25)3)12-24(17)30(16-21-14-28-15-21)26(10-11-26)23-8-5-20(13-27)6-9-23/h4-9,12,21,28H,10-11,14-16H2,1-3H3
InChIKeyVFPZTYWDQJROND-UHFFFAOYSA-N
XLogP4.85
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile?
The IUPAC name of 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile (CID 175070452) is 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile.
What is the SMILES notation for 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile?
The canonical SMILES for 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CNC1)C1(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile?
The InChIKey is VFPZTYWDQJROND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-17-4-7-22(25-18(2)29-31-19(25)3)12-24(17)30(16-21-14-28-15-21)26(10-11-26)23-8-5-20(13-27)6-9-23/h4-9,12,21,28H,10-11,14-16H2,1-3H3.
What are the key properties of 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile?
4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile has a molecular weight of 412.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[N-(azetidin-3-ylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylanilino]cyclopropyl]benzonitrile is sourced from PubChem (CID 175070452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).