2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole

C28H37N5O3S — CID 54596590

IUPAC2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole
SMILESCCCc1cnc(N2CCC(Cc3nc4ccc(C5=CCN(S(=O)(=O)CCC)CC5)cc4o3)CC2)nc1
InChIInChI=1S/C28H37N5O3S/c1-3-5-22-19-29-28(30-20-22)32-12-8-21(9-13-32)17-27-31-25-7-6-24(18-26(25)36-27)23-10-14-33(15-11-23)37(34,35)16-4-2/h6-7,10,18-21H,3-5,8-9,11-17H2,1-2H3
InChIKeySKLXXWNGGSBPGF-UHFFFAOYSA-N
MW523.70 g/mol
LogP4.86
Rot. Bonds9

About 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole

2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole (PubChem CID 54596590) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole
PubChem CID54596590
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole
SMILESCCCc1cnc(N2CCC(Cc3nc4ccc(C5=CCN(S(=O)(=O)CCC)CC5)cc4o3)CC2)nc1
InChIInChI=1S/C28H37N5O3S/c1-3-5-22-19-29-28(30-20-22)32-12-8-21(9-13-32)17-27-31-25-7-6-24(18-26(25)36-27)23-10-14-33(15-11-23)37(34,35)16-4-2/h6-7,10,18-21H,3-5,8-9,11-17H2,1-2H3
InChIKeySKLXXWNGGSBPGF-UHFFFAOYSA-N
XLogP4.86
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole (CID 54596590) is 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole is CCCc1cnc(N2CCC(Cc3nc4ccc(C5=CCN(S(=O)(=O)CCC)CC5)cc4o3)CC2)nc1.
What is the InChIKey of 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole?
The InChIKey is SKLXXWNGGSBPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-3-5-22-19-29-28(30-20-22)32-12-8-21(9-13-32)17-27-31-25-7-6-24(18-26(25)36-27)23-10-14-33(15-11-23)37(34,35)16-4-2/h6-7,10,18-21H,3-5,8-9,11-17H2,1-2H3.
What are the key properties of 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole?
2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole has a molecular weight of 523.70 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 54596590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).