N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide

C25H41N3O3S — CID 91163717

IUPACN-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCC(C(=O)NC1CCN(CCC(N)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H41N3O3S/c1-3-23(19-9-11-22(12-10-19)32(2,30)31)25(29)27-21-13-16-28(17-14-21)18-15-24(26)20-7-5-4-6-8-20/h9-12,20-21,23-24H,3-8,13-18,26H2,1-2H3,(H,27,29)
InChIKeyMCQZYJQZBJPHEW-UHFFFAOYSA-N
MW463.69 g/mol
LogP3.46
Rot. Bonds9

About N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide

N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide (PubChem CID 91163717) has the molecular formula C25H41N3O3S and a molecular weight of 463.69 g/mol. Its IUPAC name is N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
PubChem CID91163717
Molecular FormulaC25H41N3O3S
Molecular Weight463.69 g/mol
Exact Mass463.29
IUPAC NameN-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCC(C(=O)NC1CCN(CCC(N)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H41N3O3S/c1-3-23(19-9-11-22(12-10-19)32(2,30)31)25(29)27-21-13-16-28(17-14-21)18-15-24(26)20-7-5-4-6-8-20/h9-12,20-21,23-24H,3-8,13-18,26H2,1-2H3,(H,27,29)
InChIKeyMCQZYJQZBJPHEW-UHFFFAOYSA-N
XLogP3.46
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-5672
CID 16007088
(S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 16073660
(R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 9916998
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
N-[1-[3-(4-cyanophenyl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 44404716
N-ethyl-N-[1-[3-(4-methylpiperazin-1-yl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011719
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 11635721
N-[1-[3,3-bis(4-fluorophenyl)propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 16073659
(S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073661
(R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073663
(4R,5R)-5-Amino-1-(4-(methylsulfonyl)phenethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16202787

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The IUPAC name of N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide (CID 91163717) is N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide.
What is the SMILES notation for N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The canonical SMILES for N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide is CCC(C(=O)NC1CCN(CCC(N)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
The InChIKey is MCQZYJQZBJPHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3S/c1-3-23(19-9-11-22(12-10-19)32(2,30)31)25(29)27-21-13-16-28(17-14-21)18-15-24(26)20-7-5-4-6-8-20/h9-12,20-21,23-24H,3-8,13-18,26H2,1-2H3,(H,27,29).
What are the key properties of N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide?
N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide has a molecular weight of 463.69 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-cyclohexylpropyl)piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 91163717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).