(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one

C19H30N2O2S — CID 42355484

IUPAC(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1ccc(CNC[C@@]2(O)CCCN(CC3CCCCC3)C2=O)s1
InChIInChI=1S/C19H30N2O2S/c1-15-8-9-17(24-15)12-20-14-19(23)10-5-11-21(18(19)22)13-16-6-3-2-4-7-16/h8-9,16,20,23H,2-7,10-14H2,1H3/t19-/m0/s1
InChIKeyOBHOUFIXOZUJSH-IBGZPJMESA-N
MW350.53 g/mol
LogP3.08
Rot. Bonds6

About (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one

(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one (PubChem CID 42355484) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
PubChem CID42355484
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1ccc(CNC[C@@]2(O)CCCN(CC3CCCCC3)C2=O)s1
InChIInChI=1S/C19H30N2O2S/c1-15-8-9-17(24-15)12-20-14-19(23)10-5-11-21(18(19)22)13-16-6-3-2-4-7-16/h8-9,16,20,23H,2-7,10-14H2,1H3/t19-/m0/s1
InChIKeyOBHOUFIXOZUJSH-IBGZPJMESA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one (CID 42355484) is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one is Cc1ccc(CNC[C@@]2(O)CCCN(CC3CCCCC3)C2=O)s1.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is OBHOUFIXOZUJSH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-15-8-9-17(24-15)12-20-14-19(23)10-5-11-21(18(19)22)13-16-6-3-2-4-7-16/h8-9,16,20,23H,2-7,10-14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 350.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 42355484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).