N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride

C34H49ClN4O5S — CID 142677118

IUPACN-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
SMILESCC(O)CC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C34H48N4O5S.ClH/c1-23(39)15-32(33(40)36-34-19-25-16-26(20-34)18-27(17-25)21-34)35-28-11-13-38(14-12-28)22-24-3-7-30(8-4-24)43-31-9-5-29(6-10-31)37-44(2,41)42;/h3-10,23,25-28,32,35,37,39H,11-22H2,1-2H3,(H,36,40);1H
InChIKeyRDMYLWRUWXVMCZ-UHFFFAOYSA-N
MW661.31 g/mol
LogP5.05
Rot. Bonds12

About N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride

N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride (PubChem CID 142677118) has the molecular formula C34H49ClN4O5S and a molecular weight of 661.31 g/mol. Its IUPAC name is N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
PubChem CID142677118
Molecular FormulaC34H49ClN4O5S
Molecular Weight661.31 g/mol
Exact Mass660.31
IUPAC NameN-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
SMILESCC(O)CC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C34H48N4O5S.ClH/c1-23(39)15-32(33(40)36-34-19-25-16-26(20-34)18-27(17-25)21-34)35-28-11-13-38(14-12-28)22-24-3-7-30(8-4-24)43-31-9-5-29(6-10-31)37-44(2,41)42;/h3-10,23,25-28,32,35,37,39H,11-22H2,1-2H3,(H,36,40);1H
InChIKeyRDMYLWRUWXVMCZ-UHFFFAOYSA-N
XLogP5.05
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.31
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676975
N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
CID 142676608
N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
CID 142676603
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride
CID 142676703
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676800
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
3-cyclohexyl-1-(3-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037954
N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide
CID 142677135
1-(2-hydroxybutyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037896
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride
CID 142677128

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
The IUPAC name of N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride (CID 142677118) is N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride.
What is the SMILES notation for N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
The canonical SMILES for N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride is CC(O)CC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
The InChIKey is RDMYLWRUWXVMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O5S.ClH/c1-23(39)15-32(33(40)36-34-19-25-16-26(20-34)18-27(17-25)21-34)35-28-11-13-38(14-12-28)22-24-3-7-30(8-4-24)43-31-9-5-29(6-10-31)37-44(2,41)42;/h3-10,23,25-28,32,35,37,39H,11-22H2,1-2H3,(H,36,40);1H.
What are the key properties of N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride has a molecular weight of 661.31 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride is sourced from PubChem (CID 142677118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).