3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea

C31H46N6O5S — CID 67335961

About 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea

3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea (PubChem CID 67335961) has the molecular formula C31H46N6O5S and a molecular weight of 614.81 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea
• PubChem CID: 67335961
• Molecular Formula: C31H46N6O5S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.33
• IUPAC Name: 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea
• SMILES: CCCCN(C(=O)NC1CCN(C(C)=O)CC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2C)CC1
• InChI: InChI=1S/C31H46N6O5S/c1-5-6-17-37(31(39)33-26-13-20-36(21-14-26)24(3)38)28-15-18-35(19-16-28)22-25-7-12-30(32-23(25)2)42-29-10-8-27(9-11-29)34-43(4,40)41/h7-12,26,28,34H,5-6,13-22H2,1-4H3,(H,33,39)
• InChIKey: GSMGRYWUEGYMBM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea (CID 67335961) is 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)NC1CCN(C(C)=O)CC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2C)CC1.

What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea?

The InChIKey is GSMGRYWUEGYMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O5S/c1-5-6-17-37(31(39)33-26-13-20-36(21-14-26)24(3)38)28-15-18-35(19-16-28)22-25-7-12-30(32-23(25)2)42-29-10-8-27(9-11-29)34-43(4,40)41/h7-12,26,28,34H,5-6,13-22H2,1-4H3,(H,33,39).

What are the key properties of 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea?

3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea has a molecular weight of 614.81 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-acetylpiperidin-4-yl)-1-butyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67335961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).