4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

C27H33N5O — CID 136634847

IUPAC4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3/N=C3/CC(c4ccccc4)ON3)C2)cc1
InChIInChI=1S/C27H33N5O/c28-18-20-12-14-23(15-13-20)32-16-6-9-22(19-32)29-24-10-4-5-11-25(24)30-27-17-26(33-31-27)21-7-2-1-3-8-21/h1-3,7-8,12-15,22,24-26,29H,4-6,9-11,16-17,19H2,(H,30,31)/t22-,24+,25+,26?/m0/s1
InChIKeyINLKBAJDRQYCMG-IXNNWERGSA-N
MW443.60 g/mol
LogP4.49
Rot. Bonds5

About 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (PubChem CID 136634847) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
PubChem CID136634847
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3/N=C3/CC(c4ccccc4)ON3)C2)cc1
InChIInChI=1S/C27H33N5O/c28-18-20-12-14-23(15-13-20)32-16-6-9-22(19-32)29-24-10-4-5-11-25(24)30-27-17-26(33-31-27)21-7-2-1-3-8-21/h1-3,7-8,12-15,22,24-26,29H,4-6,9-11,16-17,19H2,(H,30,31)/t22-,24+,25+,26?/m0/s1
InChIKeyINLKBAJDRQYCMG-IXNNWERGSA-N
XLogP4.49
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (CID 136634847) is 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3/N=C3/CC(c4ccccc4)ON3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is INLKBAJDRQYCMG-IXNNWERGSA-N. The full InChI is InChI=1S/C27H33N5O/c28-18-20-12-14-23(15-13-20)32-16-6-9-22(19-32)29-24-10-4-5-11-25(24)30-27-17-26(33-31-27)21-7-2-1-3-8-21/h1-3,7-8,12-15,22,24-26,29H,4-6,9-11,16-17,19H2,(H,30,31)/t22-,24+,25+,26?/m0/s1.
What are the key properties of 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 443.60 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 136634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).