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

C27H35N3O3S — CID 71287477

IUPAC5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ccc(C)cn4)CC2)O3)CC1
InChIInChI=1S/C27H35N3O3S/c1-3-16-34(31,32)30-14-10-21(11-15-30)23-5-6-25-24(17-23)18-26(33-25)22-8-12-29(13-9-22)27-7-4-20(2)19-28-27/h4-7,10,17,19,22,26H,3,8-9,11-16,18H2,1-2H3
InChIKeyZWRDIXAJTRKAJE-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.44
Rot. Bonds6

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

5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine (PubChem CID 71287477) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine
PubChem CID71287477
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ccc(C)cn4)CC2)O3)CC1
InChIInChI=1S/C27H35N3O3S/c1-3-16-34(31,32)30-14-10-21(11-15-30)23-5-6-25-24(17-23)18-26(33-25)22-8-12-29(13-9-22)27-7-4-20(2)19-28-27/h4-7,10,17,19,22,26H,3,8-9,11-16,18H2,1-2H3
InChIKeyZWRDIXAJTRKAJE-UHFFFAOYSA-N
XLogP4.44
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine?
The IUPAC name of 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine (CID 71287477) is 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine is CCCS(=O)(=O)N1CC=C(c2ccc3c(c2)CC(C2CCN(c4ccc(C)cn4)CC2)O3)CC1.
What is the InChIKey of 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine?
The InChIKey is ZWRDIXAJTRKAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-3-16-34(31,32)30-14-10-21(11-15-30)23-5-6-25-24(17-23)18-26(33-25)22-8-12-29(13-9-22)27-7-4-20(2)19-28-27/h4-7,10,17,19,22,26H,3,8-9,11-16,18H2,1-2H3.
What are the key properties of 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine?
5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine has a molecular weight of 481.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]pyridine is sourced from PubChem (CID 71287477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).