[3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate

C32H38N6O4S — CID 69131445

About [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate

[3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 69131445) has the molecular formula C32H38N6O4S and a molecular weight of 602.76 g/mol. Its IUPAC name is [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

• Compound Name: [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
• PubChem CID: 69131445
• Molecular Formula: C32H38N6O4S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.27
• IUPAC Name: [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
• SMILES: CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)NCc4ccccc4)cc3)CC2)nc2sc(OC(N)=O)c(N)c12
• InChI: InChI=1S/C32H38N6O4S/c1-2-6-23-17-26(37-30-27(23)28(33)31(43-30)42-32(34)41)38-15-13-24(14-16-38)35-19-25(39)21-9-11-22(12-10-21)29(40)36-18-20-7-4-3-5-8-20/h3-5,7-12,17,24-25,35,39H,2,6,13-16,18-19,33H2,1H3,(H2,34,41)(H,36,40)
• InChIKey: BGEIKDGJIYREIX-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 155.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?

The IUPAC name of [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate (CID 69131445) is [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate.

What is the SMILES notation for [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?

The canonical SMILES for [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate is CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)NCc4ccccc4)cc3)CC2)nc2sc(OC(N)=O)c(N)c12.

What is the InChIKey of [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?

The InChIKey is BGEIKDGJIYREIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4S/c1-2-6-23-17-26(37-30-27(23)28(33)31(43-30)42-32(34)41)38-15-13-24(14-16-38)35-19-25(39)21-9-11-22(12-10-21)29(40)36-18-20-7-4-3-5-8-20/h3-5,7-12,17,24-25,35,39H,2,6,13-16,18-19,33H2,1H3,(H2,34,41)(H,36,40).

What are the key properties of [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate?

[3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 602.76 g/mol, XLogP of 4.51, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-6-[4-[[2-[4-(benzylcarbamoyl)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 69131445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).