N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide

C36H41N5O3 — CID 67384523

IUPACN-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
SMILESCc1nc(C=CC(=O)N(Cc2ccc(-c3ccncc3)cc2)C(Cc2ccccc2)C(=O)N2CCC(N(C)C)CC2)c(C)o1
InChIInChI=1S/C36H41N5O3/c1-26-33(38-27(2)44-26)14-15-35(42)41(25-29-10-12-30(13-11-29)31-16-20-37-21-17-31)34(24-28-8-6-5-7-9-28)36(43)40-22-18-32(19-23-40)39(3)4/h5-17,20-21,32,34H,18-19,22-25H2,1-4H3
InChIKeyPQQWSRIKDFXCLY-UHFFFAOYSA-N
MW591.76 g/mol
LogP5.56
Rot. Bonds10

About N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide

N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 67384523) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
PubChem CID67384523
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC NameN-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
SMILESCc1nc(C=CC(=O)N(Cc2ccc(-c3ccncc3)cc2)C(Cc2ccccc2)C(=O)N2CCC(N(C)C)CC2)c(C)o1
InChIInChI=1S/C36H41N5O3/c1-26-33(38-27(2)44-26)14-15-35(42)41(25-29-10-12-30(13-11-29)31-16-20-37-21-17-31)34(24-28-8-6-5-7-9-28)36(43)40-22-18-32(19-23-40)39(3)4/h5-17,20-21,32,34H,18-19,22-25H2,1-4H3
InChIKeyPQQWSRIKDFXCLY-UHFFFAOYSA-N
XLogP5.56
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (CID 67384523) is N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is Cc1nc(C=CC(=O)N(Cc2ccc(-c3ccncc3)cc2)C(Cc2ccccc2)C(=O)N2CCC(N(C)C)CC2)c(C)o1.
What is the InChIKey of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
The InChIKey is PQQWSRIKDFXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-26-33(38-27(2)44-26)14-15-35(42)41(25-29-10-12-30(13-11-29)31-16-20-37-21-17-31)34(24-28-8-6-5-7-9-28)36(43)40-22-18-32(19-23-40)39(3)4/h5-17,20-21,32,34H,18-19,22-25H2,1-4H3.
What are the key properties of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 591.76 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethyl-1,3-oxazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 67384523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).