4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile

C30H28N4OS — CID 142094145

IUPAC4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(NC2CCN(C(=O)c3ccccc3)CC2)c2cncs2)ccc1C#N
InChIInChI=1S/C30H28N4OS/c1-21-7-5-6-10-26(21)27-17-23(11-12-24(27)18-31)29(28-19-32-20-36-28)33-25-13-15-34(16-14-25)30(35)22-8-3-2-4-9-22/h2-12,17,19-20,25,29,33H,13-16H2,1H3
InChIKeyJCYNJWFWELRYAI-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.97
Rot. Bonds6

About 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile

4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (PubChem CID 142094145) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
PubChem CID142094145
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC Name4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(NC2CCN(C(=O)c3ccccc3)CC2)c2cncs2)ccc1C#N
InChIInChI=1S/C30H28N4OS/c1-21-7-5-6-10-26(21)27-17-23(11-12-24(27)18-31)29(28-19-32-20-36-28)33-25-13-15-34(16-14-25)30(35)22-8-3-2-4-9-22/h2-12,17,19-20,25,29,33H,13-16H2,1H3
InChIKeyJCYNJWFWELRYAI-UHFFFAOYSA-N
XLogP5.97
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile with MolForge

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Related Compounds

2,2-dimethyl-1-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]propan-1-one
CID 56668899
4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 70134253
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
N-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]benzamide
CID 166192357
methyl 2-[(1-benzoylpiperidin-4-yl)amino]-2-(3-methylphenyl)acetate
CID 50979607
6-(2-methylphenyl)-1-propan-2-yl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55847840
N-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]benzamide
CID 39698292
[4-[[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-phenylmethanone
CID 95126555
furan-3-yl-[4-[[(R)-phenyl(pyridin-4-yl)methyl]amino]piperidin-1-yl]methanone
CID 97321950
1-(4-cyanobenzoyl)-N-[(3-methyl-2-pyridinyl)-phenylmethyl]piperidine-4-carboxamide
CID 126474502
phenyl-[4-(2-phenylethylamino)piperidin-1-yl]methanone
CID 142654870
2-(2-cyanophenyl)-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]benzamide
CID 112804628

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (CID 142094145) is 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is Cc1ccccc1-c1cc(C(NC2CCN(C(=O)c3ccccc3)CC2)c2cncs2)ccc1C#N.
What is the InChIKey of 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The InChIKey is JCYNJWFWELRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4OS/c1-21-7-5-6-10-26(21)27-17-23(11-12-24(27)18-31)29(28-19-32-20-36-28)33-25-13-15-34(16-14-25)30(35)22-8-3-2-4-9-22/h2-12,17,19-20,25,29,33H,13-16H2,1H3.
What are the key properties of 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile has a molecular weight of 492.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzoylpiperidin-4-yl)amino]-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 142094145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).