3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide

C25H24N4O2 — CID 66958021

IUPAC3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccnc2N2CCCCOC2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C25H24N4O2/c1-18-6-9-21(15-22(18)20-10-7-19(16-26)8-11-20)25(30)28-23-5-4-12-27-24(23)29-13-2-3-14-31-17-29/h4-12,15H,2-3,13-14,17H2,1H3,(H,28,30)
InChIKeyKWQDGXQKESRKAO-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.76
Rot. Bonds4

About 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide

3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide (PubChem CID 66958021) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide
PubChem CID66958021
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccnc2N2CCCCOC2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C25H24N4O2/c1-18-6-9-21(15-22(18)20-10-7-19(16-26)8-11-20)25(30)28-23-5-4-12-27-24(23)29-13-2-3-14-31-17-29/h4-12,15H,2-3,13-14,17H2,1H3,(H,28,30)
InChIKeyKWQDGXQKESRKAO-UHFFFAOYSA-N
XLogP4.76
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[2-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 111338613
4-methyl-N-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 3730038
4-[(2-methylphenyl)sulfamoyl]-N-(2-piperidin-1-yl-3-pyridinyl)benzamide
CID 55981480
3-(4-cyanophenyl)-N-(4-cyclohexylphenyl)-4-methylbenzamide
CID 24775931
3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 24775002
4-methyl-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 53307373
5-bromo-N-(2-pyrrolidin-1-yl-3-pyridinyl)thiophene-3-carboxamide
CID 47243449
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
4-cyano-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)benzamide
CID 46683878
4-amino-2-methyl-N-(2-piperidin-1-yl-3-pyridinyl)pyrimidine-5-carboxamide
CID 167907212
3-cyano-N-(2-methyl-5-morpholin-4-ylphenyl)benzamide
CID 110362455
N-[3-(4-cyanophenyl)-2-methylphenyl]-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 53354707

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide?
The IUPAC name of 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide (CID 66958021) is 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cccnc2N2CCCCOC2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide?
The InChIKey is KWQDGXQKESRKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18-6-9-21(15-22(18)20-10-7-19(16-26)8-11-20)25(30)28-23-5-4-12-27-24(23)29-13-2-3-14-31-17-29/h4-12,15H,2-3,13-14,17H2,1H3,(H,28,30).
What are the key properties of 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide?
3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-4-methyl-N-[2-(1,3-oxazepan-3-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 66958021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).