methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate

C26H37N3O3S — CID 163689106

IUPACmethyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate
SMILESCCSc1nc(N2CCC[C@@H](CC(=O)OC)C2)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N3O3S/c1-3-33-25-21(24(31)28-26-13-18-9-19(14-26)11-20(10-18)15-26)6-7-22(27-25)29-8-4-5-17(16-29)12-23(30)32-2/h6-7,17-20H,3-5,8-16H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,26?/m0/s1
InChIKeyJRKOKLICWPBDKP-BALBBAFXSA-N
MW471.67 g/mol
LogP4.67
Rot. Bonds7

About methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate (PubChem CID 163689106) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate
PubChem CID163689106
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Namemethyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate
SMILESCCSc1nc(N2CCC[C@@H](CC(=O)OC)C2)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N3O3S/c1-3-33-25-21(24(31)28-26-13-18-9-19(14-26)11-20(10-18)15-26)6-7-22(27-25)29-8-4-5-17(16-29)12-23(30)32-2/h6-7,17-20H,3-5,8-16H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,26?/m0/s1
InChIKeyJRKOKLICWPBDKP-BALBBAFXSA-N
XLogP4.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
CID 140531001
methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
CID 59830718
2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 140530996
2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67245663
methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 140530990
methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 67231991
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 87521849
methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
CID 66877115
2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830734
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 70851223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate (CID 163689106) is methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate is CCSc1nc(N2CCC[C@@H](CC(=O)OC)C2)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is JRKOKLICWPBDKP-BALBBAFXSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-3-33-25-21(24(31)28-26-13-18-9-19(14-26)11-20(10-18)15-26)6-7-22(27-25)29-8-4-5-17(16-29)12-23(30)32-2/h6-7,17-20H,3-5,8-16H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,26?/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate?
methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 471.67 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 163689106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).